Molecule SMILES: CN=C1CN=C(N1)CN
Rotational constants A, B, C (GHz): 4.33594, 0.91036, 0.76605
Dipole moment mu (Debye): 2.2969
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1488.7833
Zero-point vibrational energy (Hartree): 0.159782
Internal energy at 0 K (Hartree): -415.407204
Internal energy at 298.15 K (Hartree): -415.397339
Enthalpy at 298.15 K (Hartree): -415.396395
Free energy at 298.15 K (Hartree): -415.442822
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -1779.09469153
Atomization energy at 298.15 K (kcal/mol): -1789.789954926
Atomization enthalpy at 298.15 K (kcal/mol): -1800.458862944
Atomization free energy at 298.15 K (kcal/mol): -1651.214004911