Molecule SMILES: C#CCCC1OCC=C1
Rotational constants A, B, C (GHz): 5.0804, 0.74749, 0.70176
Dipole moment mu (Debye): 1.9857
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1611.9372
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -385.860353
Internal energy at 298.15 K (Hartree): -385.851286
Enthalpy at 298.15 K (Hartree): -385.850341
Free energy at 298.15 K (Hartree): -385.895058
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1894.366839812
Atomization energy at 298.15 K (kcal/mol): -1905.5647379171
Atomization enthalpy at 298.15 K (kcal/mol): -1916.233018426
Atomization free energy at 298.15 K (kcal/mol): -1766.8896414801