Molecule SMILES: CC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.61817, 3.35575, 1.88154
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 669.0646
Zero-point vibrational energy (Hartree): 0.11434
Internal energy at 0 K (Hartree): -324.626187
Internal energy at 298.15 K (Hartree): -324.619644
Enthalpy at 298.15 K (Hartree): -324.618699
Free energy at 298.15 K (Hartree): -324.656496
Heat capacity at 298.15 K (cal/mol K): 24.272
Atomization energy at 0 K (kcal/mol): -1406.8601177841
Atomization energy at 298.15 K (kcal/mol): -1415.197202358
Atomization enthalpy at 298.15 K (kcal/mol): -1422.90175786
Atomization free energy at 298.15 K (kcal/mol): -1314.6269624371