Molecule SMILES: COCC1(NC1C)C=O
Rotational constants A, B, C (GHz): 1.94529, 1.41147, 1.00861
Dipole moment mu (Debye): 2.5732
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1264.1209
Zero-point vibrational energy (Hartree): 0.168604
Internal energy at 0 K (Hartree): -440.259859
Internal energy at 298.15 K (Hartree): -440.24973
Enthalpy at 298.15 K (Hartree): -440.248785
Free energy at 298.15 K (Hartree): -440.29523
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1859.4378063451
Atomization energy at 298.15 K (kcal/mol): -1870.8565876181
Atomization enthalpy at 298.15 K (kcal/mol): -1882.117864132
Atomization free energy at 298.15 K (kcal/mol): -1725.12891753