Molecule SMILES: CC1(OCC(CO1)O)C
Rotational constants A, B, C (GHz): 3.15226, 1.1824, 1.09538
Dipole moment mu (Debye): 1.1908
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1214.4468
Zero-point vibrational energy (Hartree): 0.181251
Internal energy at 0 K (Hartree): -461.369951
Internal energy at 298.15 K (Hartree): -461.360578
Enthalpy at 298.15 K (Hartree): -461.359634
Free energy at 298.15 K (Hartree): -461.403319
Heat capacity at 298.15 K (cal/mol K): 36.316
Atomization energy at 0 K (kcal/mol): -1940.4498457541
Atomization energy at 298.15 K (kcal/mol): -1953.231576575
Atomization enthalpy at 298.15 K (kcal/mol): -1965.0864766031
Atomization free energy at 298.15 K (kcal/mol): -1798.2506587731