Molecule SMILES: CCN1N=CN=CC1=N
Rotational constants A, B, C (GHz): 2.88974, 1.52549, 1.08179
Dipole moment mu (Debye): 0.1609
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1110.6177
Zero-point vibrational energy (Hartree): 0.138036
Internal energy at 0 K (Hartree): -414.195325
Internal energy at 298.15 K (Hartree): -414.187332
Enthalpy at 298.15 K (Hartree): -414.186388
Free energy at 298.15 K (Hartree): -414.228218
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1646.481332033
Atomization energy at 298.15 K (kcal/mol): -1656.574186789
Atomization enthalpy at 298.15 K (kcal/mol): -1666.057102797
Atomization free energy at 298.15 K (kcal/mol): -1530.261645161