| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(C=C)C=C(C)C3C1N23 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.19497 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253154 |
| InChI | InChI=1/C11H19N/c1-4-11-5-7(2)9-10(12(9)11)8(3)6-11/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.39166 |
| Input SMILES | CC1CC2(C=C)C=C(C)C3C1N23 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-4-11-5-7(2)9-10(12(9)11)8(3)6-11/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12-/m0/s1 |
| Total Energy | -479.381289 |
| Entropy | 1.569277D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.380345 |
| Standard InChI Key | InChIKey=MJBCCNFJLPGASL-WUFAPUTGSA-N |
| Final Isomeric SMILES | CCC12C[C@H](C)[C@H]3[C@@H]([C@@H](C)C1)N23 |
| SMILES | CC[C@]12C[C@@H]([C@H]3[N@@]2[C@H]3[C@H](C1)C)C |
| Gibbs energy | -479.427133 |
| Thermal correction to Energy | 0.263526 |
| Thermal correction to Enthalpy | 0.26447 |
| Thermal correction to Gibbs energy | 0.217682 |
