Molecule SMILES: C1CC1(C(CO)CO)O
Rotational constants A, B, C (GHz): 2.02482, 1.32655, 0.98424
Dipole moment mu (Debye): 1.5458
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1286.1043
Zero-point vibrational energy (Hartree): 0.180826
Internal energy at 0 K (Hartree): -461.331254
Internal energy at 298.15 K (Hartree): -461.321075
Enthalpy at 298.15 K (Hartree): -461.320131
Free energy at 298.15 K (Hartree): -461.366289
Heat capacity at 298.15 K (cal/mol K): 37.961
Atomization energy at 0 K (kcal/mol): -1916.1671299811
Atomization energy at 298.15 K (kcal/mol): -1928.4430885481
Atomization enthalpy at 298.15 K (kcal/mol): -1940.2979885761
Atomization free energy at 298.15 K (kcal/mol): -1775.014000503