Molecule SMILES: CC1(CO)CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.30072, 1.06289, 1.02302
Dipole moment mu (Debye): 3.7937
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1243.7823
Zero-point vibrational energy (Hartree): 0.158258
Internal energy at 0 K (Hartree): -423.061016
Internal energy at 298.15 K (Hartree): -423.051908
Enthalpy at 298.15 K (Hartree): -423.050964
Free energy at 298.15 K (Hartree): -423.095127
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1883.6088255161
Atomization energy at 298.15 K (kcal/mol): -1894.7803682431
Atomization enthalpy at 298.15 K (kcal/mol): -1905.449276261
Atomization free energy at 298.15 K (kcal/mol): -1755.502863166