Molecule SMILES: CC1CC2(C=O)C(O)C12
Rotational constants A, B, C (GHz): 2.80063, 1.25436, 1.03625
Dipole moment mu (Debye): 2.2679
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1205.5951
Zero-point vibrational energy (Hartree): 0.157991
Internal energy at 0 K (Hartree): -423.009762
Internal energy at 298.15 K (Hartree): -423.000816
Enthalpy at 298.15 K (Hartree): -422.999872
Free energy at 298.15 K (Hartree): -423.043151
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1851.4464792301
Atomization energy at 298.15 K (kcal/mol): -1862.7196784151
Atomization enthalpy at 298.15 K (kcal/mol): -1873.388586433
Atomization free energy at 298.15 K (kcal/mol): -1722.8874553821