Molecule SMILES: c1c(c([nH]c1N)O)O
Rotational constants A, B, C (GHz): 3.82074, 1.68896, 1.18168
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 60.4
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 947.8956
Zero-point vibrational energy (Hartree): 0.107158
Internal energy at 0 K (Hartree): -415.872429
Internal energy at 298.15 K (Hartree): -415.864136
Enthalpy at 298.15 K (Hartree): -415.863191
Free energy at 298.15 K (Hartree): -415.905043
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1372.2511139071
Atomization energy at 298.15 K (kcal/mol): -1379.489430222
Atomization enthalpy at 298.15 K (kcal/mol): -1387.193358215
Atomization free energy at 298.15 K (kcal/mol): -1278.458598695