Molecule SMILES: CN1CC1C(N)C#N
Rotational constants A, B, C (GHz): 3.70458, 1.40115, 1.12784
Dipole moment mu (Debye): 2.4662
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1058.781
Zero-point vibrational energy (Hartree): 0.142186
Internal energy at 0 K (Hartree): -360.010283
Internal energy at 298.15 K (Hartree): -360.001634
Enthalpy at 298.15 K (Hartree): -360.00069
Free energy at 298.15 K (Hartree): -360.043535
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1582.818033947
Atomization energy at 298.15 K (kcal/mol): -1592.4992427991
Atomization enthalpy at 298.15 K (kcal/mol): -1601.982786316
Atomization free energy at 298.15 K (kcal/mol): -1469.573367244