Molecule SMILES: CC1CCC(CC#N)=C1
Rotational constants A, B, C (GHz): 4.3082, 0.83864, 0.76607
Dipole moment mu (Debye): 3.9255
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1525.28
Zero-point vibrational energy (Hartree): 0.171438
Internal energy at 0 K (Hartree): -366.052867
Internal energy at 298.15 K (Hartree): -366.043732
Enthalpy at 298.15 K (Hartree): -366.042787
Free energy at 298.15 K (Hartree): -366.087512
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -2002.9001689431
Atomization energy at 298.15 K (kcal/mol): -2014.9439491801
Atomization enthalpy at 298.15 K (kcal/mol): -2026.205225694
Atomization free energy at 298.15 K (kcal/mol): -1868.6477559381