Molecule SMILES: c1c([nH]c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 7.05598, 2.19625, 1.67491
Dipole moment mu (Debye): 4.6832
Isotropic polarizability alpha (Bohr^3): 47.88
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 666.7767
Zero-point vibrational energy (Hartree): 0.079218
Internal energy at 0 K (Hartree): -376.622507
Internal energy at 298.15 K (Hartree): -376.61597
Enthalpy at 298.15 K (Hartree): -376.615026
Free energy at 298.15 K (Hartree): -376.652743
Heat capacity at 298.15 K (cal/mol K): 23.522
Atomization energy at 0 K (kcal/mol): -1119.613480471
Atomization energy at 298.15 K (kcal/mol): -1125.2874168491
Atomization enthalpy at 298.15 K (kcal/mol): -1131.213611845
Atomization free energy at 298.15 K (kcal/mol): -1046.826829034