Molecule SMILES: CN1CC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.23643, 1.82837, 1.21608
Dipole moment mu (Debye): 3.5946
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1066.6354
Zero-point vibrational energy (Hartree): 0.160724
Internal energy at 0 K (Hartree): -382.065021
Internal energy at 298.15 K (Hartree): -382.056729
Enthalpy at 298.15 K (Hartree): -382.055785
Free energy at 298.15 K (Hartree): -382.097913
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1861.922741985
Atomization energy at 298.15 K (kcal/mol): -1873.6063320561
Atomization enthalpy at 298.15 K (kcal/mol): -1884.275240074
Atomization free energy at 298.15 K (kcal/mol): -1732.94767967