| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CC2(N)C3C=C(C)C2C13 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.99551 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254386 |
| InChI | InChI=1/C11H19N/c1-6-3-4-11(12)8-5-7(2)10(11)9(6)8/h6-10H,3-5,12H2,1-2H3/t6-,7-,8+,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.380976 |
| Input SMILES | CC1C=CC2(N)C3C=C(C)C2C13 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-6-3-4-11(12)8-5-7(2)10(11)9(6)8/h6-10H,3-5,12H2,1-2H3/t6-,7-,8+,9+,10-,11+/m0/s1 |
| Total Energy | -479.371048 |
| Entropy | 1.523763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.370104 |
| Standard InChI Key | InChIKey=RWBYFOPCCRDFAH-JYRVZRIJSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@]2(N)[C@@H]3C[C@H](C)[C@H]2[C@H]13 |
| SMILES | C[C@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2[C@H](C3)C)N |
| Gibbs energy | -479.415535 |
| Thermal correction to Energy | 0.264313 |
| Thermal correction to Enthalpy | 0.265257 |
| Thermal correction to Gibbs energy | 0.219827 |
