Molecule SMILES: CC1CC1C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.23831, 1.478, 1.12292
Dipole moment mu (Debye): 4.9073
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1160.8573
Zero-point vibrational energy (Hartree): 0.15929
Internal energy at 0 K (Hartree): -382.04266
Internal energy at 298.15 K (Hartree): -382.03367
Enthalpy at 298.15 K (Hartree): -382.032725
Free energy at 298.15 K (Hartree): -382.076591
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1847.8910132361
Atomization energy at 298.15 K (kcal/mol): -1859.136602025
Atomization enthalpy at 298.15 K (kcal/mol): -1869.804882534
Atomization free energy at 298.15 K (kcal/mol): -1719.5679327721