Molecule SMILES: NC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 3.58652, 1.61318, 1.55665
Dipole moment mu (Debye): 4.697
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 894.8554
Zero-point vibrational energy (Hartree): 0.131971
Internal energy at 0 K (Hartree): -342.801877
Internal energy at 298.15 K (Hartree): -342.794225
Enthalpy at 298.15 K (Hartree): -342.793281
Free energy at 298.15 K (Hartree): -342.833925
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1600.988184551
Atomization energy at 298.15 K (kcal/mol): -1610.407094641
Atomization enthalpy at 298.15 K (kcal/mol): -1619.297642153
Atomization free energy at 298.15 K (kcal/mol): -1493.981584817