Molecule SMILES: COCCCC(C)C#N
Rotational constants A, B, C (GHz): 4.74921, 0.52586, 0.48781
Dipole moment mu (Debye): 3.692
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 2235.8416
Zero-point vibrational energy (Hartree): 0.192207
Internal energy at 0 K (Hartree): -404.361227
Internal energy at 298.15 K (Hartree): -404.350099
Enthalpy at 298.15 K (Hartree): -404.349155
Free energy at 298.15 K (Hartree): -404.398864
Heat capacity at 298.15 K (cal/mol K): 38.176
Atomization energy at 0 K (kcal/mol): -2059.3803715061
Atomization energy at 298.15 K (kcal/mol): -2071.9500042851
Atomization enthalpy at 298.15 K (kcal/mol): -2084.397900318
Atomization free energy at 298.15 K (kcal/mol): -1913.3784799851