Molecule SMILES: OC1CC2NC1CC2=O
Rotational constants A, B, C (GHz): 2.58364, 1.58229, 1.47166
Dipole moment mu (Debye): 4.1913
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 979.2417
Zero-point vibrational energy (Hartree): 0.150137
Internal energy at 0 K (Hartree): -439.103501
Internal energy at 298.15 K (Hartree): -439.096105
Enthalpy at 298.15 K (Hartree): -439.09516
Free energy at 298.15 K (Hartree): -439.135321
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1761.664374037
Atomization energy at 298.15 K (kcal/mol): -1773.0210319191
Atomization enthalpy at 298.15 K (kcal/mol): -1783.096316423
Atomization free energy at 298.15 K (kcal/mol): -1638.498162535