Molecule SMILES: OC(C=O)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.80465, 1.07996, 0.97239
Dipole moment mu (Debye): 1.9717
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1197.5161
Zero-point vibrational energy (Hartree): 0.112009
Internal energy at 0 K (Hartree): -457.792492
Internal energy at 298.15 K (Hartree): -457.784551
Enthalpy at 298.15 K (Hartree): -457.783607
Free energy at 298.15 K (Hartree): -457.825951
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1579.1169858651
Atomization energy at 298.15 K (kcal/mol): -1587.4659931101
Atomization enthalpy at 298.15 K (kcal/mol): -1595.762917108
Atomization free energy at 298.15 K (kcal/mol): -1477.087787519