Molecule SMILES: c1c(c([nH]c1O)O)C=O
Rotational constants A, B, C (GHz): 2.5879, 1.31925, 0.87381
Dipole moment mu (Debye): 3.841
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1212.1934
Zero-point vibrational energy (Hartree): 0.100392
Internal energy at 0 K (Hartree): -473.867654
Internal energy at 298.15 K (Hartree): -473.859314
Enthalpy at 298.15 K (Hartree): -473.85837
Free energy at 298.15 K (Hartree): -473.900429
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1477.6776459791
Atomization energy at 298.15 K (kcal/mol): -1484.88709688
Atomization enthalpy at 298.15 K (kcal/mol): -1492.591024873
Atomization free energy at 298.15 K (kcal/mol): -1381.596605444