Molecule SMILES: N#CCCC#CC1CO1
Rotational constants A, B, C (GHz): 8.78245, 0.47902, 0.46884
Dipole moment mu (Debye): 3.7377
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 2207.5931
Zero-point vibrational energy (Hartree): 0.122833
Internal energy at 0 K (Hartree): -400.709102
Internal energy at 298.15 K (Hartree): -400.699673
Enthalpy at 298.15 K (Hartree): -400.698728
Free energy at 298.15 K (Hartree): -400.746547
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1651.193924623
Atomization energy at 298.15 K (kcal/mol): -1659.4983787291
Atomization enthalpy at 298.15 K (kcal/mol): -1668.387671223
Atomization free energy at 298.15 K (kcal/mol): -1545.1844366901