Molecule SMILES: OC12COC1C(C2)C#C
Rotational constants A, B, C (GHz): 3.1192, 1.24743, 1.05892
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1151.999
Zero-point vibrational energy (Hartree): 0.134299
Internal energy at 0 K (Hartree): -421.751286
Internal energy at 298.15 K (Hartree): -421.742955
Enthalpy at 298.15 K (Hartree): -421.742011
Free energy at 298.15 K (Hartree): -421.784379
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1689.59308286
Atomization energy at 298.15 K (kcal/mol): -1699.475094592
Atomization enthalpy at 298.15 K (kcal/mol): -1708.9580106
Atomization free energy at 298.15 K (kcal/mol): -1574.21927812