Molecule SMILES: CC#CC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.90548, 0.83539, 0.67819
Dipole moment mu (Debye): 5.8715
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1610.8278
Zero-point vibrational energy (Hartree): 0.107709
Internal energy at 0 K (Hartree): -457.756474
Internal energy at 298.15 K (Hartree): -457.746314
Enthalpy at 298.15 K (Hartree): -457.74537
Free energy at 298.15 K (Hartree): -457.794665
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1556.5153667031
Atomization energy at 298.15 K (kcal/mol): -1563.471931477
Atomization enthalpy at 298.15 K (kcal/mol): -1571.768855475
Atomization free energy at 298.15 K (kcal/mol): -1457.455540945