Molecule SMILES: C#CC#CC1COC1
Rotational constants A, B, C (GHz): 9.11724, 0.80372, 0.78104
Dipole moment mu (Debye): 1.0106
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1394.4086
Zero-point vibrational energy (Hartree): 0.105986
Internal energy at 0 K (Hartree): -345.322957
Internal energy at 298.15 K (Hartree): -345.315098
Enthalpy at 298.15 K (Hartree): -345.314154
Free energy at 298.15 K (Hartree): -345.35586
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1461.679304024
Atomization energy at 298.15 K (kcal/mol): -1469.191841772
Atomization enthalpy at 298.15 K (kcal/mol): -1476.896397274
Atomization free energy at 298.15 K (kcal/mol): -1368.9403764231