Molecule SMILES: CC1=N[N-]C(=N1)[NH+]=CN
Rotational constants A, B, C (GHz): 7.0342, 0.81867, 0.73667
Dipole moment mu (Debye): 11.1783
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1265
Electronic spatial extent r2 (Bohr^2): 1495.2645
Zero-point vibrational energy (Hartree): 0.125256
Internal energy at 0 K (Hartree): -430.248132
Internal energy at 298.15 K (Hartree): -430.239018
Enthalpy at 298.15 K (Hartree): -430.238074
Free energy at 298.15 K (Hartree): -430.282604
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1531.014028452
Atomization energy at 298.15 K (kcal/mol): -1539.514265366
Atomization enthalpy at 298.15 K (kcal/mol): -1548.404185369
Atomization free energy at 298.15 K (kcal/mol): -1422.162552258