Molecule SMILES: OC12COC1C2C#C
Rotational constants A, B, C (GHz): 3.43486, 1.83032, 1.51468
Dipole moment mu (Debye): 2.0069
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 848.2582
Zero-point vibrational energy (Hartree): 0.105136
Internal energy at 0 K (Hartree): -382.446903
Internal energy at 298.15 K (Hartree): -382.439525
Enthalpy at 298.15 K (Hartree): -382.438581
Free energy at 298.15 K (Hartree): -382.478252
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1402.7806817751
Atomization energy at 298.15 K (kcal/mol): -1410.594423843
Atomization enthalpy at 298.15 K (kcal/mol): -1418.298979345
Atomization free energy at 298.15 K (kcal/mol): -1308.810581516