Molecule SMILES: CC12COC1C2C#C
Rotational constants A, B, C (GHz): 3.34934, 1.81596, 1.50087
Dipole moment mu (Debye): 2.1259
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 894.3025
Zero-point vibrational energy (Hartree): 0.12876
Internal energy at 0 K (Hartree): -346.52595
Internal energy at 298.15 K (Hartree): -346.518232
Enthalpy at 298.15 K (Hartree): -346.517288
Free energy at 298.15 K (Hartree): -346.557644
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1588.7166185471
Atomization energy at 298.15 K (kcal/mol): -1598.0947405521
Atomization enthalpy at 298.15 K (kcal/mol): -1606.985288064
Atomization free energy at 298.15 K (kcal/mol): -1481.848070793