Molecule SMILES: CN=C1CC2CN=CN12
Rotational constants A, B, C (GHz): 3.44374, 1.38447, 1.07879
Dipole moment mu (Debye): 1.2101
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1129.3511
Zero-point vibrational energy (Hartree): 0.149389
Internal energy at 0 K (Hartree): -398.124401
Internal energy at 298.15 K (Hartree): -398.116482
Enthalpy at 298.15 K (Hartree): -398.115538
Free energy at 298.15 K (Hartree): -398.157215
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1750.580055061
Atomization energy at 298.15 K (kcal/mol): -1761.6085257361
Atomization enthalpy at 298.15 K (kcal/mol): -1771.684437749
Atomization free energy at 298.15 K (kcal/mol): -1627.9334210111