Molecule SMILES: C1CC1C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 1.84804, 1.64177, 1.2274
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1099.4424
Zero-point vibrational energy (Hartree): 0.132152
Internal energy at 0 K (Hartree): -458.956131
Internal energy at 298.15 K (Hartree): -458.94674
Enthalpy at 298.15 K (Hartree): -458.945796
Free energy at 298.15 K (Hartree): -458.990946
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1681.4593112021
Atomization energy at 298.15 K (kcal/mol): -1690.675535885
Atomization enthalpy at 298.15 K (kcal/mol): -1700.158451893
Atomization free energy at 298.15 K (kcal/mol): -1566.910053288