Molecule SMILES: O=CC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.9777, 1.50951, 1.3536
Dipole moment mu (Debye): 3.366
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 910.2983
Zero-point vibrational energy (Hartree): 0.106185
Internal energy at 0 K (Hartree): -382.534085
Internal energy at 298.15 K (Hartree): -382.527134
Enthalpy at 298.15 K (Hartree): -382.52619
Free energy at 298.15 K (Hartree): -382.565664
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1457.4881714131
Atomization energy at 298.15 K (kcal/mol): -1465.5698598241
Atomization enthalpy at 298.15 K (kcal/mol): -1473.274415326
Atomization free energy at 298.15 K (kcal/mol): -1363.662398224