Molecule SMILES: OCC1=CC(O)C(O)C1
Rotational constants A, B, C (GHz): 3.35899, 1.00335, 0.83798
Dipole moment mu (Debye): 3.6336
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1370.5906
Zero-point vibrational energy (Hartree): 0.158806
Internal energy at 0 K (Hartree): -460.162764
Internal energy at 298.15 K (Hartree): -460.153539
Enthalpy at 298.15 K (Hartree): -460.152594
Free energy at 298.15 K (Hartree): -460.19695
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1810.7807584851
Atomization energy at 298.15 K (kcal/mol): -1821.87825515
Atomization enthalpy at 298.15 K (kcal/mol): -1832.546535659
Atomization free energy at 298.15 K (kcal/mol): -1682.4658356381