Molecule SMILES: CC1CC(=O)C(O1)C=O
Rotational constants A, B, C (GHz): 2.16207, 1.57216, 1.04708
Dipole moment mu (Debye): 2.1228
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1154.8191
Zero-point vibrational energy (Hartree): 0.133655
Internal energy at 0 K (Hartree): -458.996233
Internal energy at 298.15 K (Hartree): -458.987531
Enthalpy at 298.15 K (Hartree): -458.986587
Free energy at 298.15 K (Hartree): -459.030123
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1706.6236771201
Atomization energy at 298.15 K (kcal/mol): -1716.272255504
Atomization enthalpy at 298.15 K (kcal/mol): -1725.755171512
Atomization free energy at 298.15 K (kcal/mol): -1591.493973381