Molecule SMILES: OC12COC1C2CC#C
Rotational constants A, B, C (GHz): 3.38724, 1.0276, 0.90935
Dipole moment mu (Debye): 2.1847
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1292.768
Zero-point vibrational energy (Hartree): 0.133492
Internal energy at 0 K (Hartree): -421.73333
Internal energy at 298.15 K (Hartree): -421.724551
Enthalpy at 298.15 K (Hartree): -421.723606
Free energy at 298.15 K (Hartree): -421.76711
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1678.3255312561
Atomization energy at 298.15 K (kcal/mol): -1687.926418956
Atomization enthalpy at 298.15 K (kcal/mol): -1697.408707455
Atomization free energy at 298.15 K (kcal/mol): -1563.382825199