Molecule SMILES: CC1(C)C(O)C(O)C1O
Rotational constants A, B, C (GHz): 1.8856, 1.74499, 1.24284
Dipole moment mu (Debye): 3.3114
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1121.1095
Zero-point vibrational energy (Hartree): 0.180808
Internal energy at 0 K (Hartree): -461.351298
Internal energy at 298.15 K (Hartree): -461.341519
Enthalpy at 298.15 K (Hartree): -461.340575
Free energy at 298.15 K (Hartree): -461.385126
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -1928.7449203771
Atomization energy at 298.15 K (kcal/mol): -1941.271882544
Atomization enthalpy at 298.15 K (kcal/mol): -1953.1267825721
Atomization free energy at 298.15 K (kcal/mol): -1786.834387536