Molecule SMILES: CC12CC(CCO)C1O2
Rotational constants A, B, C (GHz): 4.90867, 0.75635, 0.72068
Dipole moment mu (Debye): 2.9649
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1626.6301
Zero-point vibrational energy (Hartree): 0.180651
Internal energy at 0 K (Hartree): -424.189895
Internal energy at 298.15 K (Hartree): -424.180228
Enthalpy at 298.15 K (Hartree): -424.179284
Free energy at 298.15 K (Hartree): -424.224742
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1964.138938013
Atomization energy at 298.15 K (kcal/mol): -1976.7368086971
Atomization enthalpy at 298.15 K (kcal/mol): -1988.591708725
Atomization free energy at 298.15 K (kcal/mol): -1823.1238605151