Molecule SMILES: O=CC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 2.71595, 1.43681, 1.04949
Dipole moment mu (Debye): 1.9669
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1134.3736
Zero-point vibrational energy (Hartree): 0.134826
Internal energy at 0 K (Hartree): -421.818339
Internal energy at 298.15 K (Hartree): -421.81002
Enthalpy at 298.15 K (Hartree): -421.809076
Free energy at 298.15 K (Hartree): -421.852014
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1731.669443837
Atomization energy at 298.15 K (kcal/mol): -1741.558985677
Atomization enthalpy at 298.15 K (kcal/mol): -1751.041901685
Atomization free energy at 298.15 K (kcal/mol): -1616.660849335