Molecule SMILES: OCC12CC1C(O2)C#C
Rotational constants A, B, C (GHz): 3.15061, 1.12772, 0.96407
Dipole moment mu (Debye): 1.9208
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1239.8822
Zero-point vibrational energy (Hartree): 0.133755
Internal energy at 0 K (Hartree): -421.736507
Internal energy at 298.15 K (Hartree): -421.72775
Enthalpy at 298.15 K (Hartree): -421.726806
Free energy at 298.15 K (Hartree): -421.770377
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1680.3191273491
Atomization energy at 298.15 K (kcal/mol): -1689.9338202471
Atomization enthalpy at 298.15 K (kcal/mol): -1699.416736255
Atomization free energy at 298.15 K (kcal/mol): -1565.432897102