Molecule SMILES: ON=C1C=CC(O)C1O
Rotational constants A, B, C (GHz): 3.43946, 1.18624, 0.94895
Dipole moment mu (Debye): 2.1031
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1188.9012
Zero-point vibrational energy (Hartree): 0.123751
Internal energy at 0 K (Hartree): -474.983553
Internal energy at 298.15 K (Hartree): -474.974974
Enthalpy at 298.15 K (Hartree): -474.974029
Free energy at 298.15 K (Hartree): -475.017003
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1550.062691656
Atomization energy at 298.15 K (kcal/mol): -1558.899273394
Atomization enthalpy at 298.15 K (kcal/mol): -1567.788565888
Atomization free energy at 298.15 K (kcal/mol): -1441.034257924