Molecule SMILES: CCCCCCCC#N
Rotational constants A, B, C (GHz): 9.98102, 0.37728, 0.36932
Dipole moment mu (Debye): 4.2716
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.3094
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 2910.092
Zero-point vibrational energy (Hartree): 0.216317
Internal energy at 0 K (Hartree): -368.449127
Internal energy at 298.15 K (Hartree): -368.437829
Enthalpy at 298.15 K (Hartree): -368.436885
Free energy at 298.15 K (Hartree): -368.487011
Heat capacity at 298.15 K (cal/mol K): 39.303
Atomization energy at 0 K (kcal/mol): -2250.871645455
Atomization energy at 298.15 K (kcal/mol): -2265.1123347011
Atomization enthalpy at 298.15 K (kcal/mol): -2278.746222744
Atomization free energy at 298.15 K (kcal/mol): -2091.9098105571