Molecule SMILES: C(=N)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.94736, 2.94701, 1.47359
Dipole moment mu (Debye): 0.0007
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 777.3909
Zero-point vibrational energy (Hartree): 0.103346
Internal energy at 0 K (Hartree): -336.823026
Internal energy at 298.15 K (Hartree): -336.816017
Enthalpy at 298.15 K (Hartree): -336.815073
Free energy at 298.15 K (Hartree): -336.854165
Heat capacity at 298.15 K (cal/mol K): 24.407
Atomization energy at 0 K (kcal/mol): -1220.899080652
Atomization energy at 298.15 K (kcal/mol): -1228.05393827
Atomization enthalpy at 298.15 K (kcal/mol): -1235.166125276
Atomization free energy at 298.15 K (kcal/mol): -1135.203941576