Molecule SMILES: CC12CC(O)(C1)C2(C)O
Rotational constants A, B, C (GHz): 2.09796, 1.67647, 1.38519
Dipole moment mu (Debye): 1.149
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1082.6332
Zero-point vibrational energy (Hartree): 0.179954
Internal energy at 0 K (Hartree): -424.186399
Internal energy at 298.15 K (Hartree): -424.176688
Enthalpy at 298.15 K (Hartree): -424.175744
Free energy at 298.15 K (Hartree): -424.219829
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -1961.9451665491
Atomization energy at 298.15 K (kcal/mol): -1974.515426837
Atomization enthalpy at 298.15 K (kcal/mol): -1986.3703268651
Atomization free energy at 298.15 K (kcal/mol): -1820.040908798