Molecule SMILES: CC1CC1(C)C(O)CO
Rotational constants A, B, C (GHz): 2.64477, 0.97684, 0.89635
Dipole moment mu (Debye): 2.5338
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1451.5637
Zero-point vibrational energy (Hartree): 0.203486
Internal energy at 0 K (Hartree): -425.412297
Internal energy at 298.15 K (Hartree): -425.401479
Enthalpy at 298.15 K (Hartree): -425.400535
Free energy at 298.15 K (Hartree): -425.448084
Heat capacity at 298.15 K (cal/mol K): 40.166
Atomization energy at 0 K (kcal/mol): -2103.3555747171
Atomization energy at 298.15 K (kcal/mol): -2117.0082880301
Atomization enthalpy at 298.15 K (kcal/mol): -2130.049180068
Atomization free energy at 298.15 K (kcal/mol): -1949.5593939071