Molecule SMILES: CC12CC1(C=O)C(O)C2
Rotational constants A, B, C (GHz): 2.08182, 1.67532, 1.20003
Dipole moment mu (Debye): 4.0101
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1106.1718
Zero-point vibrational energy (Hartree): 0.157278
Internal energy at 0 K (Hartree): -423.014156
Internal energy at 298.15 K (Hartree): -423.005022
Enthalpy at 298.15 K (Hartree): -423.004078
Free energy at 298.15 K (Hartree): -423.047698
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1854.2037537761
Atomization energy at 298.15 K (kcal/mol): -1865.3589812691
Atomization enthalpy at 298.15 K (kcal/mol): -1876.027889287
Atomization free energy at 298.15 K (kcal/mol): -1725.7407388051