Molecule SMILES: c1c(c([nH]c1O)N)O
Rotational constants A, B, C (GHz): 3.68614, 1.71952, 1.17988
Dipole moment mu (Debye): 1.6675
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 943.548
Zero-point vibrational energy (Hartree): 0.106947
Internal energy at 0 K (Hartree): -415.874637
Internal energy at 298.15 K (Hartree): -415.866146
Enthalpy at 298.15 K (Hartree): -415.865201
Free energy at 298.15 K (Hartree): -415.907162
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1373.6366537791
Atomization energy at 298.15 K (kcal/mol): -1380.750723312
Atomization enthalpy at 298.15 K (kcal/mol): -1388.454651305
Atomization free energy at 298.15 K (kcal/mol): -1279.788290266