Molecule SMILES: ON=C1C=CC(=O)C1O
Rotational constants A, B, C (GHz): 3.33419, 1.26324, 0.94216
Dipole moment mu (Debye): 2.8187
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1150.2044
Zero-point vibrational energy (Hartree): 0.100138
Internal energy at 0 K (Hartree): -473.802402
Internal energy at 298.15 K (Hartree): -473.794352
Enthalpy at 298.15 K (Hartree): -473.793408
Free energy at 298.15 K (Hartree): -473.83533
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1436.731428711
Atomization energy at 298.15 K (kcal/mol): -1444.122857222
Atomization enthalpy at 298.15 K (kcal/mol): -1451.826785215
Atomization free energy at 298.15 K (kcal/mol): -1340.746397053