Molecule SMILES: C1C(CC1(CO)CO)O
Rotational constants A, B, C (GHz): 2.69774, 1.04824, 0.92895
Dipole moment mu (Debye): 2.5652
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1339.0737
Zero-point vibrational energy (Hartree): 0.181828
Internal energy at 0 K (Hartree): -461.339428
Internal energy at 298.15 K (Hartree): -461.329807
Enthalpy at 298.15 K (Hartree): -461.328862
Free energy at 298.15 K (Hartree): -461.373664
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -1921.2963885471
Atomization energy at 298.15 K (kcal/mol): -1933.9224971361
Atomization enthalpy at 298.15 K (kcal/mol): -1945.7767696551
Atomization free energy at 298.15 K (kcal/mol): -1779.641879378