Molecule SMILES: CC12CC(C)(O)C1O2
Rotational constants A, B, C (GHz): 3.83864, 1.6634, 1.46394
Dipole moment mu (Debye): 3.0926
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 933.163
Zero-point vibrational energy (Hartree): 0.150967
Internal energy at 0 K (Hartree): -384.909452
Internal energy at 298.15 K (Hartree): -384.901086
Enthalpy at 298.15 K (Hartree): -384.900142
Free energy at 298.15 K (Hartree): -384.941485
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1692.349102388
Atomization energy at 298.15 K (kcal/mol): -1703.0970765401
Atomization enthalpy at 298.15 K (kcal/mol): -1713.173616062
Atomization free energy at 298.15 K (kcal/mol): -1572.0662947411