Molecule SMILES: CC1NC1C1CN=CO1
Rotational constants A, B, C (GHz): 3.41377, 1.2317, 1.07726
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1175.5711
Zero-point vibrational energy (Hartree): 0.160905
Internal energy at 0 K (Hartree): -419.193243
Internal energy at 298.15 K (Hartree): -419.18486
Enthalpy at 298.15 K (Hartree): -419.183916
Free energy at 298.15 K (Hartree): -419.227042
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1805.70734822
Atomization energy at 298.15 K (kcal/mol): -1817.3332074631
Atomization enthalpy at 298.15 K (kcal/mol): -1828.002115481
Atomization free energy at 298.15 K (kcal/mol): -1677.045412896