Molecule SMILES: CC#CC1OC1C=O
Rotational constants A, B, C (GHz): 3.48433, 1.14737, 0.91819
Dipole moment mu (Debye): 3.034
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1228.2437
Zero-point vibrational energy (Hartree): 0.103787
Internal energy at 0 K (Hartree): -382.497412
Internal energy at 298.15 K (Hartree): -382.488779
Enthalpy at 298.15 K (Hartree): -382.487835
Free energy at 298.15 K (Hartree): -382.532369
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1434.4755338561
Atomization energy at 298.15 K (kcal/mol): -1441.5017521291
Atomization enthalpy at 298.15 K (kcal/mol): -1449.206307631
Atomization free energy at 298.15 K (kcal/mol): -1342.7694860691