Molecule SMILES: c1c(c(c([nH]1)N)O)C=O
Rotational constants A, B, C (GHz): 3.34723, 1.209, 0.8924
Dipole moment mu (Debye): 3.4833
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1214.8847
Zero-point vibrational energy (Hartree): 0.112817
Internal energy at 0 K (Hartree): -453.983438
Internal energy at 298.15 K (Hartree): -453.97458
Enthalpy at 298.15 K (Hartree): -453.973635
Free energy at 298.15 K (Hartree): -454.017154
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1538.06220954
Atomization energy at 298.15 K (kcal/mol): -1545.835163523
Atomization enthalpy at 298.15 K (kcal/mol): -1554.131460012
Atomization free energy at 298.15 K (kcal/mol): -1435.834090841