Molecule SMILES: CN1CC11CC(C1)C#N
Rotational constants A, B, C (GHz): 4.21313, 0.93759, 0.916
Dipole moment mu (Debye): 3.7418
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1338.3107
Zero-point vibrational energy (Hartree): 0.159085
Internal energy at 0 K (Hartree): -382.044097
Internal energy at 298.15 K (Hartree): -382.035321
Enthalpy at 298.15 K (Hartree): -382.034377
Free energy at 298.15 K (Hartree): -382.078146
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1848.7927436691
Atomization energy at 298.15 K (kcal/mol): -1860.1726193841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.841527402
Atomization free energy at 298.15 K (kcal/mol): -1720.543709267