Molecule SMILES: CCC(C)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.41711, 1.07911, 0.95025
Dipole moment mu (Debye): 2.9138
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1398.2907
Zero-point vibrational energy (Hartree): 0.204059
Internal energy at 0 K (Hartree): -384.492328
Internal energy at 298.15 K (Hartree): -384.481156
Enthalpy at 298.15 K (Hartree): -384.480211
Free energy at 298.15 K (Hartree): -384.528153
Heat capacity at 298.15 K (cal/mol K): 41.244
Atomization energy at 0 K (kcal/mol): -2129.37649042
Atomization energy at 298.15 K (kcal/mol): -2142.8070655471
Atomization enthalpy at 298.15 K (kcal/mol): -2155.847330076
Atomization free energy at 298.15 K (kcal/mol): -1975.4999884581