Molecule SMILES: CC1(COC(=N)C1)C=O
Rotational constants A, B, C (GHz): 2.59126, 1.3166, 1.18427
Dipole moment mu (Debye): 3.6159
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1131.5354
Zero-point vibrational energy (Hartree): 0.146836
Internal energy at 0 K (Hartree): -439.119412
Internal energy at 298.15 K (Hartree): -439.110645
Enthalpy at 298.15 K (Hartree): -439.1097
Free energy at 298.15 K (Hartree): -439.153334
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1771.6486697361
Atomization energy at 298.15 K (kcal/mol): -1782.145012779
Atomization enthalpy at 298.15 K (kcal/mol): -1792.220297283
Atomization free energy at 298.15 K (kcal/mol): -1649.801482152