Molecule SMILES: CC1OC(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.70226, 1.28752, 1.07757
Dipole moment mu (Debye): 1.5131
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1167.6842
Zero-point vibrational energy (Hartree): 0.133706
Internal energy at 0 K (Hartree): -421.816172
Internal energy at 298.15 K (Hartree): -421.807348
Enthalpy at 298.15 K (Hartree): -421.806404
Free energy at 298.15 K (Hartree): -421.850092
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1730.3096318341
Atomization energy at 298.15 K (kcal/mol): -1739.8822816291
Atomization enthalpy at 298.15 K (kcal/mol): -1749.365197637
Atomization free energy at 298.15 K (kcal/mol): -1615.4547770371