Molecule SMILES: CC1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.9714, 1.76259, 1.32317
Dipole moment mu (Debye): 0.7415
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 946.1145
Zero-point vibrational energy (Hartree): 0.127904
Internal energy at 0 K (Hartree): -383.756382
Internal energy at 298.15 K (Hartree): -383.748054
Enthalpy at 298.15 K (Hartree): -383.74711
Free energy at 298.15 K (Hartree): -383.788923
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1596.638919672
Atomization energy at 298.15 K (kcal/mol): -1605.6336336781
Atomization enthalpy at 298.15 K (kcal/mol): -1614.52418119
Atomization free energy at 298.15 K (kcal/mol): -1490.0458483691