Molecule SMILES: COC(=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.94401, 1.29725, 1.00232
Dipole moment mu (Debye): 3.2167
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1242.7655
Zero-point vibrational energy (Hartree): 0.108182
Internal energy at 0 K (Hartree): -457.758293
Internal energy at 298.15 K (Hartree): -457.748293
Enthalpy at 298.15 K (Hartree): -457.747349
Free energy at 298.15 K (Hartree): -457.794965
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1557.6568055741
Atomization energy at 298.15 K (kcal/mol): -1564.713771788
Atomization enthalpy at 298.15 K (kcal/mol): -1573.010695786
Atomization free energy at 298.15 K (kcal/mol): -1457.643793645