Molecule SMILES: CC1(CCC11CC1)C#N
Rotational constants A, B, C (GHz): 2.12856, 1.56619, 1.31317
Dipole moment mu (Debye): 4.017
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1106.4057
Zero-point vibrational energy (Hartree): 0.170605
Internal energy at 0 K (Hartree): -366.010966
Internal energy at 298.15 K (Hartree): -366.002025
Enthalpy at 298.15 K (Hartree): -366.001081
Free energy at 298.15 K (Hartree): -366.044399
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1976.6069143341
Atomization energy at 298.15 K (kcal/mol): -1988.7724313171
Atomization enthalpy at 298.15 K (kcal/mol): -2000.03433534
Atomization free energy at 298.15 K (kcal/mol): -1841.5939604211