Molecule SMILES: CC(C)CC(C)C#N
Rotational constants A, B, C (GHz): 2.82002, 1.2082, 1.05697
Dipole moment mu (Debye): 3.8035
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.3118
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.348
Electronic spatial extent r2 (Bohr^2): 1255.4172
Zero-point vibrational energy (Hartree): 0.187158
Internal energy at 0 K (Hartree): -329.16158
Internal energy at 298.15 K (Hartree): -329.15165
Enthalpy at 298.15 K (Hartree): -329.150706
Free energy at 298.15 K (Hartree): -329.196504
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1974.6239858941
Atomization energy at 298.15 K (kcal/mol): -1987.0568217111
Atomization enthalpy at 298.15 K (kcal/mol): -1998.912349248
Atomization free energy at 298.15 K (kcal/mol): -1836.3028045331