Molecule SMILES: CC1CN(C=O)C=C1C
Rotational constants A, B, C (GHz): 3.07697, 1.09852, 0.84514
Dipole moment mu (Debye): 4.1979
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1384.2268
Zero-point vibrational energy (Hartree): 0.17073
Internal energy at 0 K (Hartree): -403.198085
Internal energy at 298.15 K (Hartree): -403.188704
Enthalpy at 298.15 K (Hartree): -403.18776
Free energy at 298.15 K (Hartree): -403.232672
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1957.349918142
Atomization energy at 298.15 K (kcal/mol): -1969.238703656
Atomization enthalpy at 298.15 K (kcal/mol): -1980.5006076791
Atomization free energy at 298.15 K (kcal/mol): -1822.805085943