Molecule SMILES: CC1C(=O)C2C(O)C12C
Rotational constants A, B, C (GHz): 1.9793, 1.51246, 1.43515
Dipole moment mu (Debye): 3.0677
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1092.0671
Zero-point vibrational energy (Hartree): 0.156988
Internal energy at 0 K (Hartree): -423.021834
Internal energy at 298.15 K (Hartree): -423.012505
Enthalpy at 298.15 K (Hartree): -423.011561
Free energy at 298.15 K (Hartree): -423.055418
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1859.0217678781
Atomization energy at 298.15 K (kcal/mol): -1870.054631116
Atomization enthalpy at 298.15 K (kcal/mol): -1880.723539134
Atomization free energy at 298.15 K (kcal/mol): -1730.585108285