Molecule SMILES: COC1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.80755, 1.3612, 1.00498
Dipole moment mu (Debye): 2.6932
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1206.8774
Zero-point vibrational energy (Hartree): 0.158814
Internal energy at 0 K (Hartree): -423.04705
Internal energy at 298.15 K (Hartree): -423.038276
Enthalpy at 298.15 K (Hartree): -423.037331
Free energy at 298.15 K (Hartree): -423.080721
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1874.8450348221
Atomization energy at 298.15 K (kcal/mol): -1886.2261655551
Atomization enthalpy at 298.15 K (kcal/mol): -1896.894446064
Atomization free energy at 298.15 K (kcal/mol): -1746.462968512