Molecule SMILES: COCC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.15257, 1.01362, 0.80828
Dipole moment mu (Debye): 1.9386
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1431.4973
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -423.044102
Internal energy at 298.15 K (Hartree): -423.034961
Enthalpy at 298.15 K (Hartree): -423.034017
Free energy at 298.15 K (Hartree): -423.079048
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1872.9951382901
Atomization energy at 298.15 K (kcal/mol): -1884.14597322
Atomization enthalpy at 298.15 K (kcal/mol): -1894.814881238
Atomization free energy at 298.15 K (kcal/mol): -1745.413145955