Molecule SMILES: CC(C)C12CC(O)C1O2
Rotational constants A, B, C (GHz): 3.46182, 1.04437, 0.98401
Dipole moment mu (Debye): 2.2546
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1315.2241
Zero-point vibrational energy (Hartree): 0.180708
Internal energy at 0 K (Hartree): -424.1974
Internal energy at 298.15 K (Hartree): -424.187963
Enthalpy at 298.15 K (Hartree): -424.187019
Free energy at 298.15 K (Hartree): -424.231642
Heat capacity at 298.15 K (cal/mol K): 35.871
Atomization energy at 0 K (kcal/mol): -1968.8483930581
Atomization energy at 298.15 K (kcal/mol): -1981.5905908121
Atomization enthalpy at 298.15 K (kcal/mol): -1993.4454908401
Atomization free energy at 298.15 K (kcal/mol): -1827.4536726151