Molecule SMILES: CC#CC1OC(=O)C1C
Rotational constants A, B, C (GHz): 3.33792, 0.91122, 0.81291
Dipole moment mu (Debye): 4.6018
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1453.2896
Zero-point vibrational energy (Hartree): 0.133706
Internal energy at 0 K (Hartree): -421.834187
Internal energy at 298.15 K (Hartree): -421.824507
Enthalpy at 298.15 K (Hartree): -421.823562
Free energy at 298.15 K (Hartree): -421.870627
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1741.6142064691
Atomization energy at 298.15 K (kcal/mol): -1750.64970856
Atomization enthalpy at 298.15 K (kcal/mol): -1760.131997059
Atomization free energy at 298.15 K (kcal/mol): -1628.340674352