Molecule SMILES: CC#CC1CCOCC1
Rotational constants A, B, C (GHz): 4.38327, 0.76762, 0.68602
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1685.4175
Zero-point vibrational energy (Hartree): 0.183199
Internal energy at 0 K (Hartree): -387.081197
Internal energy at 298.15 K (Hartree): -387.071762
Enthalpy at 298.15 K (Hartree): -387.070818
Free energy at 298.15 K (Hartree): -387.117166
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -2032.605817494
Atomization energy at 298.15 K (kcal/mol): -2045.3498977751
Atomization enthalpy at 298.15 K (kcal/mol): -2057.204797803
Atomization free energy at 298.15 K (kcal/mol): -1892.5508287661