Molecule SMILES: CC1=CC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.79242, 1.51594, 1.12019
Dipole moment mu (Debye): 3.5562
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1096.902
Zero-point vibrational energy (Hartree): 0.135064
Internal energy at 0 K (Hartree): -421.850147
Internal energy at 298.15 K (Hartree): -421.841888
Enthalpy at 298.15 K (Hartree): -421.840944
Free energy at 298.15 K (Hartree): -421.882639
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1751.6292501091
Atomization energy at 298.15 K (kcal/mol): -1761.556442489
Atomization enthalpy at 298.15 K (kcal/mol): -1771.039358497
Atomization free energy at 298.15 K (kcal/mol): -1635.87831246