Molecule SMILES: CC1C2OC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.29843, 1.31154, 1.03795
Dipole moment mu (Debye): 2.7606
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1134.9533
Zero-point vibrational energy (Hartree): 0.109351
Internal energy at 0 K (Hartree): -420.566404
Internal energy at 298.15 K (Hartree): -420.557907
Enthalpy at 298.15 K (Hartree): -420.556963
Free energy at 298.15 K (Hartree): -420.599522
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1573.920583836
Atomization energy at 298.15 K (kcal/mol): -1581.921323586
Atomization enthalpy at 298.15 K (kcal/mol): -1590.218247584
Atomization free energy at 298.15 K (kcal/mol): -1471.933428593