Molecule SMILES: CC(=O)C12CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.33534, 1.29286, 1.05122
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1110.7693
Zero-point vibrational energy (Hartree): 0.110342
Internal energy at 0 K (Hartree): -457.781519
Internal energy at 298.15 K (Hartree): -457.773314
Enthalpy at 298.15 K (Hartree): -457.772369
Free energy at 298.15 K (Hartree): -457.814939
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1572.2313296081
Atomization energy at 298.15 K (kcal/mol): -1580.4146744771
Atomization enthalpy at 298.15 K (kcal/mol): -1588.710970966
Atomization free energy at 298.15 K (kcal/mol): -1470.1776584111