Molecule SMILES: CC12CC(O)(C1)C1OC21
Rotational constants A, B, C (GHz): 2.62684, 1.75882, 1.33126
Dipole moment mu (Debye): 2.6854
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1008.8177
Zero-point vibrational energy (Hartree): 0.15901
Internal energy at 0 K (Hartree): -422.982582
Internal energy at 298.15 K (Hartree): -422.974877
Enthalpy at 298.15 K (Hartree): -422.973933
Free energy at 298.15 K (Hartree): -423.014017
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1834.39078461
Atomization energy at 298.15 K (kcal/mol): -1846.442722464
Atomization enthalpy at 298.15 K (kcal/mol): -1857.111630482
Atomization free energy at 298.15 K (kcal/mol): -1704.6056081761