Molecule SMILES: O=CC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 2.77828, 1.49189, 1.08997
Dipole moment mu (Debye): 2.8364
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1077.6204
Zero-point vibrational energy (Hartree): 0.110173
Internal energy at 0 K (Hartree): -457.72651
Internal energy at 298.15 K (Hartree): -457.718324
Enthalpy at 298.15 K (Hartree): -457.71738
Free energy at 298.15 K (Hartree): -457.760562
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1537.7126870271
Atomization energy at 298.15 K (kcal/mol): -1545.907954567
Atomization enthalpy at 298.15 K (kcal/mol): -1554.204878565
Atomization free energy at 298.15 K (kcal/mol): -1436.055601518