Molecule SMILES: N=C1CN2N=CN=C2N1
Rotational constants A, B, C (GHz): 5.12243, 1.37554, 1.09182
Dipole moment mu (Debye): 2.1717
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1017.9462
Zero-point vibrational energy (Hartree): 0.105009
Internal energy at 0 K (Hartree): -429.079984
Internal energy at 298.15 K (Hartree): -429.073118
Enthalpy at 298.15 K (Hartree): -429.072174
Free energy at 298.15 K (Hartree): -429.111783
Heat capacity at 298.15 K (cal/mol K): 25.482
Atomization energy at 0 K (kcal/mol): -1425.842265034
Atomization energy at 298.15 K (kcal/mol): -1433.976036692
Atomization enthalpy at 298.15 K (kcal/mol): -1441.679964685
Atomization free energy at 298.15 K (kcal/mol): -1328.684419055