Molecule SMILES: CCN1CC1C#N
Rotational constants A, B, C (GHz): 5.07836, 1.79142, 1.47163
Dipole moment mu (Debye): 3.127
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 837.8304
Zero-point vibrational energy (Hartree): 0.124874
Internal energy at 0 K (Hartree): -304.683044
Internal energy at 298.15 K (Hartree): -304.675713
Enthalpy at 298.15 K (Hartree): -304.674769
Free energy at 298.15 K (Hartree): -304.714583
Heat capacity at 298.15 K (cal/mol K): 26.011
Atomization energy at 0 K (kcal/mol): -1430.267458502
Atomization energy at 298.15 K (kcal/mol): -1438.998618728
Atomization enthalpy at 298.15 K (kcal/mol): -1447.296797744
Atomization free energy at 298.15 K (kcal/mol): -1332.068575092