Molecule SMILES: C(=N)Nc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.32888, 1.31528, 0.94278
Dipole moment mu (Debye): 5.2634
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1146.1747
Zero-point vibrational energy (Hartree): 0.103178
Internal energy at 0 K (Hartree): -466.184789
Internal energy at 298.15 K (Hartree): -466.176975
Enthalpy at 298.15 K (Hartree): -466.176031
Free energy at 298.15 K (Hartree): -466.217318
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1354.932493016
Atomization energy at 298.15 K (kcal/mol): -1362.4707586331
Atomization enthalpy at 298.15 K (kcal/mol): -1370.1746866261
Atomization free energy at 298.15 K (kcal/mol): -1257.976704935