Molecule SMILES: COC(C=O)C#CC
Rotational constants A, B, C (GHz): 3.11108, 1.13183, 0.86654
Dipole moment mu (Debye): 1.8663
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1326.3243
Zero-point vibrational energy (Hartree): 0.125934
Internal energy at 0 K (Hartree): -383.704546
Internal energy at 298.15 K (Hartree): -383.694532
Enthalpy at 298.15 K (Hartree): -383.693588
Free energy at 298.15 K (Hartree): -383.742648
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1564.111363148
Atomization energy at 298.15 K (kcal/mol): -1572.04809698
Atomization enthalpy at 298.15 K (kcal/mol): -1580.938644492
Atomization free energy at 298.15 K (kcal/mol): -1461.007869394