Molecule SMILES: NC1C2C3CN3C12C#N
Rotational constants A, B, C (GHz): 2.63864, 1.57606, 1.2238
Dipole moment mu (Debye): 5.5775
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1032.0272
Zero-point vibrational energy (Hartree): 0.125163
Internal energy at 0 K (Hartree): -396.835458
Internal energy at 298.15 K (Hartree): -396.827693
Enthalpy at 298.15 K (Hartree): -396.826749
Free energy at 298.15 K (Hartree): -396.867522
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1569.608341988
Atomization energy at 298.15 K (kcal/mol): -1578.9563435611
Atomization enthalpy at 298.15 K (kcal/mol): -1587.846263564
Atomization free energy at 298.15 K (kcal/mol): -1459.86203796