Molecule SMILES: OC1C2CC=C(C=O)C12
Rotational constants A, B, C (GHz): 2.79068, 1.3698, 1.1635
Dipole moment mu (Debye): 2.2945
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1095.1013
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -421.832355
Internal energy at 298.15 K (Hartree): -421.824429
Enthalpy at 298.15 K (Hartree): -421.823485
Free energy at 298.15 K (Hartree): -421.864914
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1740.4646099811
Atomization energy at 298.15 K (kcal/mol): -1750.600762858
Atomization enthalpy at 298.15 K (kcal/mol): -1760.083678866
Atomization free energy at 298.15 K (kcal/mol): -1624.7557154351