Molecule SMILES: ON=C1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.41212, 1.22912, 0.92827
Dipole moment mu (Debye): 2.5576
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1170.4195
Zero-point vibrational energy (Hartree): 0.100044
Internal energy at 0 K (Hartree): -473.796745
Internal energy at 298.15 K (Hartree): -473.788678
Enthalpy at 298.15 K (Hartree): -473.787734
Free energy at 298.15 K (Hartree): -473.829656
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1433.181610298
Atomization energy at 298.15 K (kcal/mol): -1440.562371156
Atomization enthalpy at 298.15 K (kcal/mol): -1448.266299149
Atomization free energy at 298.15 K (kcal/mol): -1337.185910987