Molecule SMILES: CCC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.28376, 1.36531, 1.04394
Dipole moment mu (Debye): 4.1135
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1231.8007
Zero-point vibrational energy (Hartree): 0.171736
Internal energy at 0 K (Hartree): -366.00278
Internal energy at 298.15 K (Hartree): -365.994029
Enthalpy at 298.15 K (Hartree): -365.993084
Free energy at 298.15 K (Hartree): -366.03649
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1971.47012566
Atomization energy at 298.15 K (kcal/mol): -1983.7548693531
Atomization enthalpy at 298.15 K (kcal/mol): -1995.016145867
Atomization free energy at 298.15 K (kcal/mol): -1836.6309917401