Molecule SMILES: CC1CCCC=C1C#N
Rotational constants A, B, C (GHz): 2.58289, 1.36135, 0.94674
Dipole moment mu (Debye): 4.6066
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1258.2355
Zero-point vibrational energy (Hartree): 0.172721
Internal energy at 0 K (Hartree): -366.062063
Internal energy at 298.15 K (Hartree): -366.053419
Enthalpy at 298.15 K (Hartree): -366.052475
Free energy at 298.15 K (Hartree): -366.095309
Heat capacity at 298.15 K (cal/mol K): 33.015
Atomization energy at 0 K (kcal/mol): -2008.6707417071
Atomization energy at 298.15 K (kcal/mol): -2021.0226288631
Atomization enthalpy at 298.15 K (kcal/mol): -2032.284532886
Atomization free energy at 298.15 K (kcal/mol): -1873.5404436111