Molecule SMILES: OC1C=CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.40838, 1.45026, 1.19845
Dipole moment mu (Debye): 4.4271
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1078.596
Zero-point vibrational energy (Hartree): 0.13517
Internal energy at 0 K (Hartree): -458.965689
Internal energy at 298.15 K (Hartree): -458.956996
Enthalpy at 298.15 K (Hartree): -458.956052
Free energy at 298.15 K (Hartree): -458.999738
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1687.4570422241
Atomization energy at 298.15 K (kcal/mol): -1697.111268189
Atomization enthalpy at 298.15 K (kcal/mol): -1706.594184197
Atomization free energy at 298.15 K (kcal/mol): -1572.4271124161