Molecule SMILES: C(=N)N(C=N)C(=N)C#N
Rotational constants A, B, C (GHz): 2.72297, 1.35825, 0.95808
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1160.6603
Zero-point vibrational energy (Hartree): 0.101477
Internal energy at 0 K (Hartree): -429.052984
Internal energy at 298.15 K (Hartree): -429.044292
Enthalpy at 298.15 K (Hartree): -429.043347
Free energy at 298.15 K (Hartree): -429.086985
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1408.899522034
Atomization energy at 298.15 K (kcal/mol): -1415.887462258
Atomization enthalpy at 298.15 K (kcal/mol): -1423.590762742
Atomization free energy at 298.15 K (kcal/mol): -1313.123450873