Molecule SMILES: CC1CC1C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.21947, 1.39917, 1.17058
Dipole moment mu (Debye): 3.96
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1183.6598
Zero-point vibrational energy (Hartree): 0.170622
Internal energy at 0 K (Hartree): -366.005251
Internal energy at 298.15 K (Hartree): -365.996097
Enthalpy at 298.15 K (Hartree): -365.995153
Free energy at 298.15 K (Hartree): -366.03932
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1973.020700399
Atomization energy at 298.15 K (kcal/mol): -1985.0525579651
Atomization enthalpy at 298.15 K (kcal/mol): -1996.314461988
Atomization free energy at 298.15 K (kcal/mol): -1838.40684221