Molecule SMILES: N#CCCC#CC1CN1
Rotational constants A, B, C (GHz): 8.3607, 0.48213, 0.4718
Dipole moment mu (Debye): 2.867
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 2217.6926
Zero-point vibrational energy (Hartree): 0.135826
Internal energy at 0 K (Hartree): -380.830462
Internal energy at 298.15 K (Hartree): -380.820967
Enthalpy at 298.15 K (Hartree): -380.820023
Free energy at 298.15 K (Hartree): -380.867215
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1715.077478368
Atomization energy at 298.15 K (kcal/mol): -1724.2290696241
Atomization enthalpy at 298.15 K (kcal/mol): -1733.711985632
Atomization free energy at 298.15 K (kcal/mol): -1601.896190074