Molecule SMILES: O=C1C2OC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.81222, 1.65167, 1.33018
Dipole moment mu (Debye): 2.1053
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 948.9275
Zero-point vibrational energy (Hartree): 0.087265
Internal energy at 0 K (Hartree): -419.356256
Internal energy at 298.15 K (Hartree): -419.348964
Enthalpy at 298.15 K (Hartree): -419.348019
Free energy at 298.15 K (Hartree): -419.387971
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1442.393442418
Atomization energy at 298.15 K (kcal/mol): -1449.373225025
Atomization enthalpy at 298.15 K (kcal/mol): -1456.483529504
Atomization free energy at 298.15 K (kcal/mol): -1352.89685382