Molecule SMILES: OC12CCN=C1N1CC21
Rotational constants A, B, C (GHz): 3.05804, 1.78785, 1.3841
Dipole moment mu (Debye): 2.9874
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 945.6014
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -417.939166
Internal energy at 298.15 K (Hartree): -417.931863
Enthalpy at 298.15 K (Hartree): -417.930919
Free energy at 298.15 K (Hartree): -417.970435
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1646.614363941
Atomization energy at 298.15 K (kcal/mol): -1657.140827416
Atomization enthalpy at 298.15 K (kcal/mol): -1666.623743424
Atomization free energy at 298.15 K (kcal/mol): -1529.735792619