Molecule SMILES: C(=N)Nc1c([nH]nn1)O
Rotational constants A, B, C (GHz): 3.38901, 1.4536, 1.01727
Dipole moment mu (Debye): 3.8459
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1069.6717
Zero-point vibrational energy (Hartree): 0.103393
Internal energy at 0 K (Hartree): -466.19612
Internal energy at 298.15 K (Hartree): -466.188871
Enthalpy at 298.15 K (Hartree): -466.187927
Free energy at 298.15 K (Hartree): -466.228206
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1362.042797495
Atomization energy at 298.15 K (kcal/mol): -1369.935605697
Atomization enthalpy at 298.15 K (kcal/mol): -1377.63953369
Atomization free energy at 298.15 K (kcal/mol): -1264.809022927