Molecule SMILES: c1c([nH]nc1NC=N)O
Rotational constants A, B, C (GHz): 3.93066, 1.06567, 0.83837
Dipole moment mu (Debye): 0.1849
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1283.1554
Zero-point vibrational energy (Hartree): 0.114799
Internal energy at 0 K (Hartree): -450.146516
Internal energy at 298.15 K (Hartree): -450.138278
Enthalpy at 298.15 K (Hartree): -450.137334
Free energy at 298.15 K (Hartree): -450.179522
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1479.5200124031
Atomization energy at 298.15 K (kcal/mol): -1487.681394457
Atomization enthalpy at 298.15 K (kcal/mol): -1495.978318455
Atomization free energy at 298.15 K (kcal/mol): -1376.4861721481