Molecule SMILES: c1cc(=O)[nH]c(c1O)O
Rotational constants A, B, C (GHz): 3.10943, 1.40103, 0.96585
Dipole moment mu (Debye): 2.9692
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1114.1375
Zero-point vibrational energy (Hartree): 0.100366
Internal energy at 0 K (Hartree): -473.881499
Internal energy at 298.15 K (Hartree): -473.872879
Enthalpy at 298.15 K (Hartree): -473.871934
Free energy at 298.15 K (Hartree): -473.915848
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1486.3655080841
Atomization energy at 298.15 K (kcal/mol): -1493.399256465
Atomization enthalpy at 298.15 K (kcal/mol): -1501.102556949
Atomization free energy at 298.15 K (kcal/mol): -1391.272166715