Molecule SMILES: COC1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.20471, 1.09972, 0.86079
Dipole moment mu (Debye): 4.0596
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1338.4609
Zero-point vibrational energy (Hartree): 0.159164
Internal energy at 0 K (Hartree): -423.054607
Internal energy at 298.15 K (Hartree): -423.045856
Enthalpy at 298.15 K (Hartree): -423.044912
Free energy at 298.15 K (Hartree): -423.08849
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1879.587120335
Atomization energy at 298.15 K (kcal/mol): -1890.9826837751
Atomization enthalpy at 298.15 K (kcal/mol): -1901.651591793
Atomization free energy at 298.15 K (kcal/mol): -1751.3380859331