Molecule SMILES: CC1CC(O1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.55019, 1.00837, 0.85852
Dipole moment mu (Debye): 2.0342
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.144
Electronic spatial extent r2 (Bohr^2): 1344.9645
Zero-point vibrational energy (Hartree): 0.13295
Internal energy at 0 K (Hartree): -458.960701
Internal energy at 298.15 K (Hartree): -458.951461
Enthalpy at 298.15 K (Hartree): -458.950517
Free energy at 298.15 K (Hartree): -458.996196
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1684.327027332
Atomization energy at 298.15 K (kcal/mol): -1693.638005874
Atomization enthalpy at 298.15 K (kcal/mol): -1703.120921882
Atomization free energy at 298.15 K (kcal/mol): -1570.204475538