Molecule SMILES: C(c1nc(c(o1)N)N)O
Rotational constants A, B, C (GHz): 3.23116, 1.10721, 0.88607
Dipole moment mu (Debye): 1.9628
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1288.8496
Zero-point vibrational energy (Hartree): 0.125199
Internal energy at 0 K (Hartree): -471.222873
Internal energy at 298.15 K (Hartree): -471.213796
Enthalpy at 298.15 K (Hartree): -471.212852
Free energy at 298.15 K (Hartree): -471.257225
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1539.363035697
Atomization energy at 298.15 K (kcal/mol): -1547.886490444
Atomization enthalpy at 298.15 K (kcal/mol): -1556.776410447
Atomization free energy at 298.15 K (kcal/mol): -1430.540424917