Molecule SMILES: COC1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.19473, 1.09847, 0.8699
Dipole moment mu (Debye): 2.8168
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1339.8537
Zero-point vibrational energy (Hartree): 0.158665
Internal energy at 0 K (Hartree): -423.047004
Internal energy at 298.15 K (Hartree): -423.038147
Enthalpy at 298.15 K (Hartree): -423.037203
Free energy at 298.15 K (Hartree): -423.081186
Heat capacity at 298.15 K (cal/mol K): 32.532
Atomization energy at 0 K (kcal/mol): -1874.8161694081
Atomization energy at 298.15 K (kcal/mol): -1886.1452168941
Atomization enthalpy at 298.15 K (kcal/mol): -1896.814124912
Atomization free energy at 298.15 K (kcal/mol): -1746.7547601971