Molecule SMILES: CC12N=COC1C2C=O
Rotational constants A, B, C (GHz): 2.45732, 1.52669, 1.2061
Dipole moment mu (Debye): 3.1389
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1059.7986
Zero-point vibrational energy (Hartree): 0.123636
Internal energy at 0 K (Hartree): -437.890051
Internal energy at 298.15 K (Hartree): -437.882073
Enthalpy at 298.15 K (Hartree): -437.881129
Free energy at 298.15 K (Hartree): -437.922803
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1628.0651979011
Atomization energy at 298.15 K (kcal/mol): -1637.279540057
Atomization enthalpy at 298.15 K (kcal/mol): -1646.16946006
Atomization free energy at 298.15 K (kcal/mol): -1518.854786559