Molecule SMILES: CCCC(N)(CC)C#N
Rotational constants A, B, C (GHz): 2.48225, 0.96159, 0.83989
Dipole moment mu (Debye): 4.2199
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1545.3167
Zero-point vibrational energy (Hartree): 0.20409
Internal energy at 0 K (Hartree): -384.492025
Internal energy at 298.15 K (Hartree): -384.480749
Enthalpy at 298.15 K (Hartree): -384.479804
Free energy at 298.15 K (Hartree): -384.528335
Heat capacity at 298.15 K (cal/mol K): 40.787
Atomization energy at 0 K (kcal/mol): -2129.186355193
Atomization energy at 298.15 K (kcal/mol): -2142.5516693841
Atomization enthalpy at 298.15 K (kcal/mol): -2155.591933913
Atomization free energy at 298.15 K (kcal/mol): -1975.6141950961