Molecule SMILES: C#CCCC#CC1CN1
Rotational constants A, B, C (GHz): 8.34581, 0.48398, 0.47365
Dipole moment mu (Debye): 1.2798
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 2253.3905
Zero-point vibrational energy (Hartree): 0.146067
Internal energy at 0 K (Hartree): -364.72293
Internal energy at 298.15 K (Hartree): -364.713056
Enthalpy at 298.15 K (Hartree): -364.712112
Free energy at 298.15 K (Hartree): -364.759994
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1796.2043519241
Atomization energy at 298.15 K (kcal/mol): -1806.0072975221
Atomization enthalpy at 298.15 K (kcal/mol): -1816.083209535
Atomization free energy at 298.15 K (kcal/mol): -1676.8408449621