Molecule SMILES: O=C1C2CC(O2)C1C#C
Rotational constants A, B, C (GHz): 2.74301, 1.64105, 1.25386
Dipole moment mu (Debye): 2.9858
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 995.558
Zero-point vibrational energy (Hartree): 0.112013
Internal energy at 0 K (Hartree): -420.574491
Internal energy at 298.15 K (Hartree): -420.567105
Enthalpy at 298.15 K (Hartree): -420.566161
Free energy at 298.15 K (Hartree): -420.606464
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1578.9952491191
Atomization energy at 298.15 K (kcal/mol): -1587.6931513681
Atomization enthalpy at 298.15 K (kcal/mol): -1595.9900753661
Atomization free energy at 298.15 K (kcal/mol): -1476.289596071