Molecule SMILES: CCCC(C)C(N)C#N
Rotational constants A, B, C (GHz): 3.24934, 0.76886, 0.65383
Dipole moment mu (Debye): 4.8181
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1760.7543
Zero-point vibrational energy (Hartree): 0.204622
Internal energy at 0 K (Hartree): -384.487969
Internal energy at 298.15 K (Hartree): -384.476762
Enthalpy at 298.15 K (Hartree): -384.475818
Free energy at 298.15 K (Hartree): -384.524788
Heat capacity at 298.15 K (cal/mol K): 40.246
Atomization energy at 0 K (kcal/mol): -2126.6411786891
Atomization energy at 298.15 K (kcal/mol): -2140.0497910011
Atomization enthalpy at 298.15 K (kcal/mol): -2153.090683039
Atomization free energy at 298.15 K (kcal/mol): -1973.3884206731