Molecule SMILES: COC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.30058, 1.76796, 1.43343
Dipole moment mu (Debye): 2.0349
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 978.8033
Zero-point vibrational energy (Hartree): 0.126376
Internal energy at 0 K (Hartree): -383.706337
Internal energy at 298.15 K (Hartree): -383.69693
Enthalpy at 298.15 K (Hartree): -383.695986
Free energy at 298.15 K (Hartree): -383.740973
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1565.2352317671
Atomization energy at 298.15 K (kcal/mol): -1573.552863562
Atomization enthalpy at 298.15 K (kcal/mol): -1582.443411074
Atomization free energy at 298.15 K (kcal/mol): -1459.956791819