Molecule SMILES: COC12CC1C(C2)C=O
Rotational constants A, B, C (GHz): 4.1624, 0.9166, 0.84921
Dipole moment mu (Debye): 3.4722
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1392.3361
Zero-point vibrational energy (Hartree): 0.157271
Internal energy at 0 K (Hartree): -422.990998
Internal energy at 298.15 K (Hartree): -422.981963
Enthalpy at 298.15 K (Hartree): -422.981018
Free energy at 298.15 K (Hartree): -423.025427
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1839.6719003541
Atomization energy at 298.15 K (kcal/mol): -1850.889251238
Atomization enthalpy at 298.15 K (kcal/mol): -1861.557531747
Atomization free energy at 298.15 K (kcal/mol): -1711.765485866