Molecule SMILES: C1CN(C=C1)C=O
Rotational constants A, B, C (GHz): 6.93997, 2.00177, 1.58413
Dipole moment mu (Debye): 3.9058
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 747.9836
Zero-point vibrational energy (Hartree): 0.115013
Internal energy at 0 K (Hartree): -324.612244
Internal energy at 298.15 K (Hartree): -324.605726
Enthalpy at 298.15 K (Hartree): -324.604782
Free energy at 298.15 K (Hartree): -324.644007
Heat capacity at 298.15 K (cal/mol K): 22.699
Atomization energy at 0 K (kcal/mol): -1398.110759797
Atomization energy at 298.15 K (kcal/mol): -1406.463532096
Atomization enthalpy at 298.15 K (kcal/mol): -1414.168715107
Atomization free energy at 298.15 K (kcal/mol): -1306.790002536