Molecule SMILES: C#CCCCC1CO1
Rotational constants A, B, C (GHz): 8.04241, 0.71825, 0.68744
Dipole moment mu (Debye): 2.0416
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1597.518
Zero-point vibrational energy (Hartree): 0.15169
Internal energy at 0 K (Hartree): -347.749958
Internal energy at 298.15 K (Hartree): -347.741039
Enthalpy at 298.15 K (Hartree): -347.740095
Free energy at 298.15 K (Hartree): -347.784394
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1728.941034705
Atomization energy at 298.15 K (kcal/mol): -1739.3426238891
Atomization enthalpy at 298.15 K (kcal/mol): -1749.419163411
Atomization free energy at 298.15 K (kcal/mol): -1610.4221548571