Molecule SMILES: CNC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.06867, 1.15098, 0.90421
Dipole moment mu (Debye): 4.5879
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.138
Electronic spatial extent r2 (Bohr^2): 1232.4255
Zero-point vibrational energy (Hartree): 0.111877
Internal energy at 0 K (Hartree): -450.081555
Internal energy at 298.15 K (Hartree): -450.073055
Enthalpy at 298.15 K (Hartree): -450.07211
Free energy at 298.15 K (Hartree): -450.115348
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1438.756400254
Atomization energy at 298.15 K (kcal/mol): -1446.75337495
Atomization enthalpy at 298.15 K (kcal/mol): -1455.049671439
Atomization free energy at 298.15 K (kcal/mol): -1336.216409582