Molecule SMILES: C1CC1(C#N)N
Rotational constants A, B, C (GHz): 5.89466, 3.14775, 2.48009
Dipole moment mu (Debye): 3.0748
Isotropic polarizability alpha (Bohr^3): 51.03
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 537.6808
Zero-point vibrational energy (Hartree): 0.09733
Internal energy at 0 K (Hartree): -265.408147
Internal energy at 298.15 K (Hartree): -265.402167
Enthalpy at 298.15 K (Hartree): -265.401223
Free energy at 298.15 K (Hartree): -265.437265
Heat capacity at 298.15 K (cal/mol K): 21.894
Atomization energy at 0 K (kcal/mol): -1161.957787791
Atomization energy at 298.15 K (kcal/mol): -1168.870426935
Atomization enthalpy at 298.15 K (kcal/mol): -1175.390245445
Atomization free energy at 298.15 K (kcal/mol): -1084.737785269