Molecule SMILES: NC1C2C3CN2C13C#N
Rotational constants A, B, C (GHz): 2.30839, 1.9365, 1.25135
Dipole moment mu (Debye): 4.3809
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 996.8133
Zero-point vibrational energy (Hartree): 0.125723
Internal energy at 0 K (Hartree): -396.830483
Internal energy at 298.15 K (Hartree): -396.823025
Enthalpy at 298.15 K (Hartree): -396.822081
Free energy at 298.15 K (Hartree): -396.86234
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1566.486484713
Atomization energy at 298.15 K (kcal/mol): -1576.027131549
Atomization enthalpy at 298.15 K (kcal/mol): -1584.917051552
Atomization free energy at 298.15 K (kcal/mol): -1456.610286322