Molecule SMILES: OC1C(O)C1C#CC#C
Rotational constants A, B, C (GHz): 3.5758, 0.81577, 0.79605
Dipole moment mu (Debye): 1.849
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1460.6025
Zero-point vibrational energy (Hartree): 0.109656
Internal energy at 0 K (Hartree): -420.544896
Internal energy at 298.15 K (Hartree): -420.535724
Enthalpy at 298.15 K (Hartree): -420.53478
Free energy at 298.15 K (Hartree): -420.579132
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1560.4241202641
Atomization energy at 298.15 K (kcal/mol): -1568.0012914391
Atomization enthalpy at 298.15 K (kcal/mol): -1576.298215437
Atomization free energy at 298.15 K (kcal/mol): -1459.138520083