Molecule SMILES: CC(C)C(C)CCC#N
Rotational constants A, B, C (GHz): 3.21675, 0.70603, 0.60849
Dipole moment mu (Debye): 4.2987
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.3086
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1871.053
Zero-point vibrational energy (Hartree): 0.215541
Internal energy at 0 K (Hartree): -368.444747
Internal energy at 298.15 K (Hartree): -368.433451
Enthalpy at 298.15 K (Hartree): -368.432507
Free energy at 298.15 K (Hartree): -368.482512
Heat capacity at 298.15 K (cal/mol K): 40.54
Atomization energy at 0 K (kcal/mol): -2248.1231560351
Atomization energy at 298.15 K (kcal/mol): -2262.3651002991
Atomization enthalpy at 298.15 K (kcal/mol): -2275.998988342
Atomization free energy at 298.15 K (kcal/mol): -2089.0866475661