Molecule SMILES: C(c1c(non1)C#N)N
Rotational constants A, B, C (GHz): 2.05724, 1.79318, 1.01184
Dipole moment mu (Debye): 4.2722
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1092.1313
Zero-point vibrational energy (Hartree): 0.090063
Internal energy at 0 K (Hartree): -448.883333
Internal energy at 298.15 K (Hartree): -448.875436
Enthalpy at 298.15 K (Hartree): -448.874491
Free energy at 298.15 K (Hartree): -448.916539
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1314.71293117
Atomization energy at 298.15 K (kcal/mol): -1321.311188305
Atomization enthalpy at 298.15 K (kcal/mol): -1328.421492784
Atomization free energy at 298.15 K (kcal/mol): -1225.175554487