| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1C=CC=CC3NC213 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97237 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.22176 |
| InChI | InChI=1/C10H16N2/c1-2-4-9-10(8(3-1)11-10)7-5-12(9)6-7/h7-9,11H,1-6H2/t8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.195984 |
| Input SMILES | C1C2CN1C1C=CC=CC3NC213 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H16N2/c1-2-4-9-10(8(3-1)11-10)7-5-12(9)6-7/h7-9,11H,1-6H2/t8-,9-,10-/m0/s1 |
| Total Energy | -494.18812 |
| Entropy | 1.399161D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.187176 |
| Standard InChI Key | InChIKey=VPHMHIADFLBKLY-GUBZILKMSA-N |
| Final Isomeric SMILES | C1CC[C@@H]2N3CC(C3)[C@@]24N[C@H]4C1 |
| SMILES | C1CC[C@H]2[C@@]3([C@H](C1)[N@@]1C[C@H]3C1)N2 |
| Gibbs energy | -494.228892 |
| Thermal correction to Energy | 0.229624 |
| Thermal correction to Enthalpy | 0.230568 |
| Thermal correction to Gibbs energy | 0.188852 |
