Molecule SMILES: c1c(nc(o1)O)N
Rotational constants A, B, C (GHz): 7.3681, 2.20598, 1.7008
Dipole moment mu (Debye): 2.3447
Isotropic polarizability alpha (Bohr^3): 48.16
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 668.3308
Zero-point vibrational energy (Hartree): 0.079813
Internal energy at 0 K (Hartree): -376.600944
Internal energy at 298.15 K (Hartree): -376.594888
Enthalpy at 298.15 K (Hartree): -376.593944
Free energy at 298.15 K (Hartree): -376.63045
Heat capacity at 298.15 K (cal/mol K): 22.672
Atomization energy at 0 K (kcal/mol): -1106.0825039041
Atomization energy at 298.15 K (kcal/mol): -1112.058272111
Atomization enthalpy at 298.15 K (kcal/mol): -1117.984467107
Atomization free energy at 298.15 K (kcal/mol): -1032.837770897