Molecule SMILES: CC12CC(C)(O1)C2(C)O
Rotational constants A, B, C (GHz): 2.05744, 1.70975, 1.40429
Dipole moment mu (Debye): 1.6446
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1089.7877
Zero-point vibrational energy (Hartree): 0.178574
Internal energy at 0 K (Hartree): -424.182895
Internal energy at 298.15 K (Hartree): -424.172978
Enthalpy at 298.15 K (Hartree): -424.172034
Free energy at 298.15 K (Hartree): -424.216505
Heat capacity at 298.15 K (cal/mol K): 38.124
Atomization energy at 0 K (kcal/mol): -1959.746375013
Atomization energy at 298.15 K (kcal/mol): -1972.1873684471
Atomization enthalpy at 298.15 K (kcal/mol): -1984.042268475
Atomization free energy at 298.15 K (kcal/mol): -1817.955068882