Molecule SMILES: O=CC1OC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.02005, 1.00164, 0.93752
Dipole moment mu (Debye): 4.1425
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1253.7532
Zero-point vibrational energy (Hartree): 0.085032
Internal energy at 0 K (Hartree): -456.511569
Internal energy at 298.15 K (Hartree): -456.502829
Enthalpy at 298.15 K (Hartree): -456.501885
Free energy at 298.15 K (Hartree): -456.546297
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1403.1778949721
Atomization energy at 298.15 K (kcal/mol): -1409.248417038
Atomization enthalpy at 298.15 K (kcal/mol): -1416.359349026
Atomization free energy at 298.15 K (kcal/mol): -1315.315967319