Molecule SMILES: C#CCCC1COC1
Rotational constants A, B, C (GHz): 7.0867, 0.8369, 0.80422
Dipole moment mu (Debye): 1.4375
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1401.6251
Zero-point vibrational energy (Hartree): 0.152529
Internal energy at 0 K (Hartree): -347.747399
Internal energy at 298.15 K (Hartree): -347.738748
Enthalpy at 298.15 K (Hartree): -347.737804
Free energy at 298.15 K (Hartree): -347.781835
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1727.335239174
Atomization energy at 298.15 K (kcal/mol): -1737.9050007701
Atomization enthalpy at 298.15 K (kcal/mol): -1747.981540292
Atomization free energy at 298.15 K (kcal/mol): -1608.8163593261