Molecule SMILES: O=CC1COCO1
Rotational constants A, B, C (GHz): 5.20152, 2.27975, 1.97268
Dipole moment mu (Debye): 2.3665
Isotropic polarizability alpha (Bohr^3): 49.95
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 658.9679
Zero-point vibrational energy (Hartree): 0.101662
Internal energy at 0 K (Hartree): -381.585231
Internal energy at 298.15 K (Hartree): -381.578743
Enthalpy at 298.15 K (Hartree): -381.577799
Free energy at 298.15 K (Hartree): -381.616587
Heat capacity at 298.15 K (cal/mol K): 21.841
Atomization energy at 0 K (kcal/mol): -1256.7549449121
Atomization energy at 298.15 K (kcal/mol): -1264.237362228
Atomization enthalpy at 298.15 K (kcal/mol): -1271.349549234
Atomization free energy at 298.15 K (kcal/mol): -1171.660331949