Molecule SMILES: CC1=NC(=N)[NH+]=C(N)[N-]1
Rotational constants A, B, C (GHz): 2.00348, 1.94867, 0.99437
Dipole moment mu (Debye): 4.5514
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1146.1074
Zero-point vibrational energy (Hartree): 0.126647
Internal energy at 0 K (Hartree): -430.320023
Internal energy at 298.15 K (Hartree): -430.311712
Enthalpy at 298.15 K (Hartree): -430.310768
Free energy at 298.15 K (Hartree): -430.352884
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1576.126277971
Atomization energy at 298.15 K (kcal/mol): -1585.130404612
Atomization enthalpy at 298.15 K (kcal/mol): -1594.020324615
Atomization free energy at 298.15 K (kcal/mol): -1466.263884778