Molecule SMILES: ON=C1C(O)C=CC1O
Rotational constants A, B, C (GHz): 2.19216, 1.59178, 1.06742
Dipole moment mu (Debye): 1.1635
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1113.2976
Zero-point vibrational energy (Hartree): 0.123036
Internal energy at 0 K (Hartree): -474.969798
Internal energy at 298.15 K (Hartree): -474.960981
Enthalpy at 298.15 K (Hartree): -474.960036
Free energy at 298.15 K (Hartree): -475.003467
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1541.4313053611
Atomization energy at 298.15 K (kcal/mol): -1550.118539957
Atomization enthalpy at 298.15 K (kcal/mol): -1559.007832451
Atomization free energy at 298.15 K (kcal/mol): -1432.5402961