Molecule SMILES: CC12CC(O)C1(CO)O2
Rotational constants A, B, C (GHz): 2.33676, 1.47844, 1.10507
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1157.5462
Zero-point vibrational energy (Hartree): 0.156822
Internal energy at 0 K (Hartree): -460.121539
Internal energy at 298.15 K (Hartree): -460.112098
Enthalpy at 298.15 K (Hartree): -460.111154
Free energy at 298.15 K (Hartree): -460.155728
Heat capacity at 298.15 K (cal/mol K): 35.199
Atomization energy at 0 K (kcal/mol): -1784.9116999601
Atomization energy at 298.15 K (kcal/mol): -1795.873654681
Atomization enthalpy at 298.15 K (kcal/mol): -1806.5425626991
Atomization free energy at 298.15 K (kcal/mol): -1656.5986596401