Molecule SMILES: O=C(C#C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.12698, 1.35353, 1.11095
Dipole moment mu (Debye): 1.7851
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1087.0942
Zero-point vibrational energy (Hartree): 0.110208
Internal energy at 0 K (Hartree): -420.52447
Internal energy at 298.15 K (Hartree): -420.516403
Enthalpy at 298.15 K (Hartree): -420.515458
Free energy at 298.15 K (Hartree): -420.559492
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1547.6066214301
Atomization energy at 298.15 K (kcal/mol): -1555.8771900501
Atomization enthalpy at 298.15 K (kcal/mol): -1564.173486539
Atomization free energy at 298.15 K (kcal/mol): -1446.8142433231