Molecule SMILES: OCC1C=CC(O)C1O
Rotational constants A, B, C (GHz): 2.42384, 1.33468, 1.08026
Dipole moment mu (Debye): 1.7775
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1173.4169
Zero-point vibrational energy (Hartree): 0.159481
Internal energy at 0 K (Hartree): -460.158024
Internal energy at 298.15 K (Hartree): -460.149033
Enthalpy at 298.15 K (Hartree): -460.148089
Free energy at 298.15 K (Hartree): -460.19189
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1807.8063658251
Atomization energy at 298.15 K (kcal/mol): -1819.0506995961
Atomization enthalpy at 298.15 K (kcal/mol): -1829.719607614
Atomization free energy at 298.15 K (kcal/mol): -1679.290640098