Molecule SMILES: CCCCC(OC)C#N
Rotational constants A, B, C (GHz): 2.98331, 0.69905, 0.58734
Dipole moment mu (Debye): 3.4295
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1936.4019
Zero-point vibrational energy (Hartree): 0.191866
Internal energy at 0 K (Hartree): -404.361172
Internal energy at 298.15 K (Hartree): -404.350049
Enthalpy at 298.15 K (Hartree): -404.349105
Free energy at 298.15 K (Hartree): -404.398503
Heat capacity at 298.15 K (cal/mol K): 38.415
Atomization energy at 0 K (kcal/mol): -2059.3458585111
Atomization energy at 298.15 K (kcal/mol): -2071.9186288351
Atomization enthalpy at 298.15 K (kcal/mol): -2084.366524868
Atomization free energy at 298.15 K (kcal/mol): -1913.1519492361