Molecule SMILES: CC(C)C(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.08683, 1.10587, 1.00385
Dipole moment mu (Debye): 4.4179
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1390.2107
Zero-point vibrational energy (Hartree): 0.204439
Internal energy at 0 K (Hartree): -384.48615
Internal energy at 298.15 K (Hartree): -384.475
Enthalpy at 298.15 K (Hartree): -384.474056
Free energy at 298.15 K (Hartree): -384.522535
Heat capacity at 298.15 K (cal/mol K): 40.754
Atomization energy at 0 K (kcal/mol): -2125.4997398181
Atomization energy at 298.15 K (kcal/mol): -2138.9441201431
Atomization enthalpy at 298.15 K (kcal/mol): -2151.985012181
Atomization free energy at 298.15 K (kcal/mol): -1971.9746428961