Molecule SMILES: C1CC(=CNC1)C=O
Rotational constants A, B, C (GHz): 4.51687, 1.45653, 1.14164
Dipole moment mu (Debye): 5.9331
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1020.5233
Zero-point vibrational energy (Hartree): 0.144498
Internal energy at 0 K (Hartree): -363.902675
Internal energy at 298.15 K (Hartree): -363.895209
Enthalpy at 298.15 K (Hartree): -363.894265
Free energy at 298.15 K (Hartree): -363.934459
Heat capacity at 298.15 K (cal/mol K): 27.9
Atomization energy at 0 K (kcal/mol): -1676.168155314
Atomization energy at 298.15 K (kcal/mol): -1686.592334822
Atomization enthalpy at 298.15 K (kcal/mol): -1696.075878339
Atomization free energy at 298.15 K (kcal/mol): -1562.362495565