Molecule SMILES: CCCC(CC)CC#N
Rotational constants A, B, C (GHz): 2.81858, 0.76612, 0.6631
Dipole moment mu (Debye): 4.1016
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.3096
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3463
Electronic spatial extent r2 (Bohr^2): 1787.1657
Zero-point vibrational energy (Hartree): 0.215999
Internal energy at 0 K (Hartree): -368.446278
Internal energy at 298.15 K (Hartree): -368.435052
Enthalpy at 298.15 K (Hartree): -368.434107
Free energy at 298.15 K (Hartree): -368.483581
Heat capacity at 298.15 K (cal/mol K): 39.949
Atomization energy at 0 K (kcal/mol): -2249.0838723141
Atomization energy at 298.15 K (kcal/mol): -2263.3697422081
Atomization enthalpy at 298.15 K (kcal/mol): -2277.003002742
Atomization free energy at 298.15 K (kcal/mol): -2089.7574546871