Molecule SMILES: CCC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.45907, 1.58781, 1.02949
Dipole moment mu (Debye): 3.9094
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.3103
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1201.0387
Zero-point vibrational energy (Hartree): 0.187169
Internal energy at 0 K (Hartree): -329.160863
Internal energy at 298.15 K (Hartree): -329.150921
Enthalpy at 298.15 K (Hartree): -329.149977
Free energy at 298.15 K (Hartree): -329.195568
Heat capacity at 298.15 K (cal/mol K): 35.745
Atomization energy at 0 K (kcal/mol): -1974.174061941
Atomization energy at 298.15 K (kcal/mol): -1986.59936765
Atomization enthalpy at 298.15 K (kcal/mol): -1998.454895187
Atomization free energy at 298.15 K (kcal/mol): -1835.715456109