Molecule SMILES: OC1CC=CNC1=O
Rotational constants A, B, C (GHz): 3.2123, 2.23625, 1.37196
Dipole moment mu (Debye): 3.5883
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 853.009
Zero-point vibrational energy (Hartree): 0.120797
Internal energy at 0 K (Hartree): -399.848134
Internal energy at 298.15 K (Hartree): -399.841229
Enthalpy at 298.15 K (Hartree): -399.840285
Free energy at 298.15 K (Hartree): -399.87909
Heat capacity at 298.15 K (cal/mol K): 26.731
Atomization energy at 0 K (kcal/mol): -1505.6099540961
Atomization energy at 298.15 K (kcal/mol): -1514.608433156
Atomization enthalpy at 298.15 K (kcal/mol): -1522.905984663
Atomization free energy at 298.15 K (kcal/mol): -1404.3996549951