Molecule SMILES: CC1CCC(N1)C#N
Rotational constants A, B, C (GHz): 4.53689, 1.30654, 1.10406
Dipole moment mu (Debye): 5.1209
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1089.175
Zero-point vibrational energy (Hartree): 0.155652
Internal energy at 0 K (Hartree): -344.00698
Internal energy at 298.15 K (Hartree): -343.998962
Enthalpy at 298.15 K (Hartree): -343.998018
Free energy at 298.15 K (Hartree): -344.040385
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1729.349543064
Atomization energy at 298.15 K (kcal/mol): -1740.3158903481
Atomization enthalpy at 298.15 K (kcal/mol): -1750.39242987
Atomization free energy at 298.15 K (kcal/mol): -1609.8235112711