Molecule SMILES: COC(C)CC(C)C#N
Rotational constants A, B, C (GHz): 2.80201, 0.82092, 0.75471
Dipole moment mu (Debye): 5.1558
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1626.6499
Zero-point vibrational energy (Hartree): 0.191582
Internal energy at 0 K (Hartree): -404.366194
Internal energy at 298.15 K (Hartree): -404.355067
Enthalpy at 298.15 K (Hartree): -404.354123
Free energy at 298.15 K (Hartree): -404.403471
Heat capacity at 298.15 K (cal/mol K): 39.018
Atomization energy at 0 K (kcal/mol): -2062.4972087091
Atomization energy at 298.15 K (kcal/mol): -2075.0674689971
Atomization enthalpy at 298.15 K (kcal/mol): -2087.51536503
Atomization free energy at 298.15 K (kcal/mol): -1916.2694139481