Molecule SMILES: CC(CCC#N)C1CC1
Rotational constants A, B, C (GHz): 3.48903, 0.70715, 0.61857
Dipole moment mu (Debye): 4.2844
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1807.5466
Zero-point vibrational energy (Hartree): 0.193355
Internal energy at 0 K (Hartree): -367.225126
Internal energy at 298.15 K (Hartree): -367.21496
Enthalpy at 298.15 K (Hartree): -367.214016
Free energy at 298.15 K (Hartree): -367.261153
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -2110.65162186
Atomization energy at 298.15 K (kcal/mol): -2123.8255458061
Atomization enthalpy at 298.15 K (kcal/mol): -2136.273441839
Atomization free energy at 298.15 K (kcal/mol): -1963.895464521