Molecule SMILES: CC1CC2CC2(N1)C#N
Rotational constants A, B, C (GHz): 3.46152, 1.18582, 1.07472
Dipole moment mu (Debye): 5.0937
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1185.3994
Zero-point vibrational energy (Hartree): 0.160789
Internal energy at 0 K (Hartree): -382.076937
Internal energy at 298.15 K (Hartree): -382.06853
Enthalpy at 298.15 K (Hartree): -382.067586
Free energy at 298.15 K (Hartree): -382.109945
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1869.400139229
Atomization energy at 298.15 K (kcal/mol): -1881.0115657651
Atomization enthalpy at 298.15 K (kcal/mol): -1891.680473783
Atomization free energy at 298.15 K (kcal/mol): -1740.4978679581