Molecule SMILES: OCC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 3.21575, 1.59854, 1.33162
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 970.4828
Zero-point vibrational energy (Hartree): 0.1524
Internal energy at 0 K (Hartree): -422.055605
Internal energy at 298.15 K (Hartree): -422.047064
Enthalpy at 298.15 K (Hartree): -422.04612
Free energy at 298.15 K (Hartree): -422.088135
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1647.3855725021
Atomization energy at 298.15 K (kcal/mol): -1658.02310507
Atomization enthalpy at 298.15 K (kcal/mol): -1668.099644592
Atomization free energy at 298.15 K (kcal/mol): -1527.158613156