Molecule SMILES: c1c(c([nH]c1O)C=O)O
Rotational constants A, B, C (GHz): 2.32767, 1.46222, 0.89806
Dipole moment mu (Debye): 6.0575
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1186.2672
Zero-point vibrational energy (Hartree): 0.100904
Internal energy at 0 K (Hartree): -473.873688
Internal energy at 298.15 K (Hartree): -473.865454
Enthalpy at 298.15 K (Hartree): -473.86451
Free energy at 298.15 K (Hartree): -473.906366
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1481.4640352851
Atomization energy at 298.15 K (kcal/mol): -1488.74000214
Atomization enthalpy at 298.15 K (kcal/mol): -1496.443930133
Atomization free energy at 298.15 K (kcal/mol): -1385.322126377