Molecule SMILES: CC#CC1(C)COC1C
Rotational constants A, B, C (GHz): 2.44325, 1.05855, 0.91361
Dipole moment mu (Debye): 1.9883
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1427.7518
Zero-point vibrational energy (Hartree): 0.179537
Internal energy at 0 K (Hartree): -387.058677
Internal energy at 298.15 K (Hartree): -387.04797
Enthalpy at 298.15 K (Hartree): -387.047026
Free energy at 298.15 K (Hartree): -387.096671
Heat capacity at 298.15 K (cal/mol K): 37.517
Atomization energy at 0 K (kcal/mol): -2018.4743148141
Atomization energy at 298.15 K (kcal/mol): -2030.4202036471
Atomization enthalpy at 298.15 K (kcal/mol): -2042.275103675
Atomization free energy at 298.15 K (kcal/mol): -1879.6900318111