Molecule SMILES: NC1C(CC11CO1)C#N
Rotational constants A, B, C (GHz): 3.24148, 1.11724, 0.92664
Dipole moment mu (Debye): 4.9806
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1243.4026
Zero-point vibrational energy (Hartree): 0.136126
Internal energy at 0 K (Hartree): -417.980726
Internal energy at 298.15 K (Hartree): -417.972213
Enthalpy at 298.15 K (Hartree): -417.971268
Free energy at 298.15 K (Hartree): -418.014019
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1672.693637981
Atomization energy at 298.15 K (kcal/mol): -1682.4608155661
Atomization enthalpy at 298.15 K (kcal/mol): -1691.943104065
Atomization free energy at 298.15 K (kcal/mol): -1557.0851448751