Molecule SMILES: N=C1NC(=N)C(=C1)C#N
Rotational constants A, B, C (GHz): 3.28045, 1.30119, 0.93165
Dipole moment mu (Debye): 5.5018
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.1029
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1147.128
Zero-point vibrational energy (Hartree): 0.091402
Internal energy at 0 K (Hartree): -411.834187
Internal energy at 298.15 K (Hartree): -411.82668
Enthalpy at 298.15 K (Hartree): -411.825735
Free energy at 298.15 K (Hartree): -411.866372
Heat capacity at 298.15 K (cal/mol K): 27.786
Atomization energy at 0 K (kcal/mol): -1420.549226619
Atomization energy at 298.15 K (kcal/mol): -1427.392839773
Atomization enthalpy at 298.15 K (kcal/mol): -1434.503144252
Atomization free energy at 298.15 K (kcal/mol): -1330.627186919