Molecule SMILES: CNC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 2.70174, 1.52331, 0.98011
Dipole moment mu (Debye): 4.7635
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1136.6296
Zero-point vibrational energy (Hartree): 0.111913
Internal energy at 0 K (Hartree): -450.095186
Internal energy at 298.15 K (Hartree): -450.086631
Enthalpy at 298.15 K (Hartree): -450.085687
Free energy at 298.15 K (Hartree): -450.128689
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1447.309975433
Atomization energy at 298.15 K (kcal/mol): -1455.272437134
Atomization enthalpy at 298.15 K (kcal/mol): -1463.569361132
Atomization free energy at 298.15 K (kcal/mol): -1344.588007151