Molecule SMILES: CCC#CCNCC#N
Rotational constants A, B, C (GHz): 3.54972, 0.56431, 0.51446
Dipole moment mu (Debye): 4.6765
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 2137.5419
Zero-point vibrational energy (Hartree): 0.158174
Internal energy at 0 K (Hartree): -382.047105
Internal energy at 298.15 K (Hartree): -382.036502
Enthalpy at 298.15 K (Hartree): -382.035558
Free energy at 298.15 K (Hartree): -382.08825
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1850.680290741
Atomization energy at 298.15 K (kcal/mol): -1860.913707513
Atomization enthalpy at 298.15 K (kcal/mol): -1871.582615531
Atomization free energy at 298.15 K (kcal/mol): -1726.8840602031