Molecule SMILES: CCCCCCC#N
Rotational constants A, B, C (GHz): 10.78582, 0.54337, 0.52739
Dipole moment mu (Debye): 4.2679
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.312
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3502
Electronic spatial extent r2 (Bohr^2): 2071.9749
Zero-point vibrational energy (Hartree): 0.187946
Internal energy at 0 K (Hartree): -329.160617
Internal energy at 298.15 K (Hartree): -329.15068
Enthalpy at 298.15 K (Hartree): -329.149736
Free energy at 298.15 K (Hartree): -329.19628
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1974.019694727
Atomization energy at 298.15 K (kcal/mol): -1986.4481379811
Atomization enthalpy at 298.15 K (kcal/mol): -1998.303665518
Atomization free energy at 298.15 K (kcal/mol): -1836.1622425171