Molecule SMILES: N=C1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 6.12677, 1.39068, 1.1414
Dipole moment mu (Debye): 2.5729
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 950.015
Zero-point vibrational energy (Hartree): 0.085342
Internal energy at 0 K (Hartree): -373.731295
Internal energy at 298.15 K (Hartree): -373.724438
Enthalpy at 298.15 K (Hartree): -373.723494
Free energy at 298.15 K (Hartree): -373.7626
Heat capacity at 298.15 K (cal/mol K): 24.631
Atomization energy at 0 K (kcal/mol): -1259.831621539
Atomization energy at 298.15 K (kcal/mol): -1266.19393529
Atomization enthalpy at 298.15 K (kcal/mol): -1272.712498782
Atomization free energy at 298.15 K (kcal/mol): -1178.484492324