Molecule SMILES: CC1CC(=O)C(=O)C1C
Rotational constants A, B, C (GHz): 2.15491, 1.63814, 1.10288
Dipole moment mu (Debye): 4.5847
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 1147.1064
Zero-point vibrational energy (Hartree): 0.157829
Internal energy at 0 K (Hartree): -423.073974
Internal energy at 298.15 K (Hartree): -423.064928
Enthalpy at 298.15 K (Hartree): -423.063984
Free energy at 298.15 K (Hartree): -423.107727
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1891.7400871381
Atomization energy at 298.15 K (kcal/mol): -1902.950535423
Atomization enthalpy at 298.15 K (kcal/mol): -1913.6194434411
Atomization free energy at 298.15 K (kcal/mol): -1763.409476566