Molecule SMILES: N=CN1CCN=C1C#N
Rotational constants A, B, C (GHz): 2.39192, 1.71102, 1.01003
Dipole moment mu (Debye): 6.8472
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1109.6679
Zero-point vibrational energy (Hartree): 0.114203
Internal energy at 0 K (Hartree): -413.005041
Internal energy at 298.15 K (Hartree): -412.996713
Enthalpy at 298.15 K (Hartree): -412.995769
Free energy at 298.15 K (Hartree): -413.039084
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1527.419029391
Atomization energy at 298.15 K (kcal/mol): -1535.524563144
Atomization enthalpy at 298.15 K (kcal/mol): -1543.821487142
Atomization free energy at 298.15 K (kcal/mol): -1425.291939641