Molecule SMILES: CC12CC(O)C1(C)CO2
Rotational constants A, B, C (GHz): 2.25141, 1.50149, 1.3701
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1100.2319
Zero-point vibrational energy (Hartree): 0.180315
Internal energy at 0 K (Hartree): -424.201675
Internal energy at 298.15 K (Hartree): -424.192174
Enthalpy at 298.15 K (Hartree): -424.19123
Free energy at 298.15 K (Hartree): -424.235619
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -1971.5309940331
Atomization energy at 298.15 K (kcal/mol): -1984.2330312111
Atomization enthalpy at 298.15 K (kcal/mol): -1996.0879312391
Atomization free energy at 298.15 K (kcal/mol): -1829.949275908