Molecule SMILES: C#CCCCNCC#N
Rotational constants A, B, C (GHz): 8.58137, 0.44327, 0.42633
Dipole moment mu (Debye): 3.8913
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 2409.2891
Zero-point vibrational energy (Hartree): 0.157574
Internal energy at 0 K (Hartree): -382.037236
Internal energy at 298.15 K (Hartree): -382.026826
Enthalpy at 298.15 K (Hartree): -382.025881
Free energy at 298.15 K (Hartree): -382.074002
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -1844.48740442
Atomization energy at 298.15 K (kcal/mol): -1854.8419304291
Atomization enthalpy at 298.15 K (kcal/mol): -1865.510210938
Atomization free energy at 298.15 K (kcal/mol): -1717.9433119711