Molecule SMILES: O=CC#CC1OC1C=O
Rotational constants A, B, C (GHz): 3.24188, 0.74158, 0.63609
Dipole moment mu (Debye): 1.9929
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1633.8599
Zero-point vibrational energy (Hartree): 0.085336
Internal energy at 0 K (Hartree): -456.512051
Internal energy at 298.15 K (Hartree): -456.503089
Enthalpy at 298.15 K (Hartree): -456.502145
Free energy at 298.15 K (Hartree): -456.547708
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1403.4803543101
Atomization energy at 298.15 K (kcal/mol): -1409.4115693781
Atomization enthalpy at 298.15 K (kcal/mol): -1416.522501366
Atomization free energy at 298.15 K (kcal/mol): -1316.201382518