Molecule SMILES: CC12CC(O)(CO)C1O2
Rotational constants A, B, C (GHz): 3.48285, 1.10848, 1.04681
Dipole moment mu (Debye): 1.1619
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1225.2145
Zero-point vibrational energy (Hartree): 0.156576
Internal energy at 0 K (Hartree): -460.123058
Internal energy at 298.15 K (Hartree): -460.113763
Enthalpy at 298.15 K (Hartree): -460.112819
Free energy at 298.15 K (Hartree): -460.156704
Heat capacity at 298.15 K (cal/mol K): 35.305
Atomization energy at 0 K (kcal/mol): -1785.8648861311
Atomization energy at 298.15 K (kcal/mol): -1796.918457166
Atomization enthalpy at 298.15 K (kcal/mol): -1807.5873651841
Atomization free energy at 298.15 K (kcal/mol): -1657.211108424