Molecule SMILES: COCC(O)(CO)C#C
Rotational constants A, B, C (GHz): 2.28341, 1.09639, 0.97166
Dipole moment mu (Debye): 1.9383
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1336.926
Zero-point vibrational energy (Hartree): 0.155396
Internal energy at 0 K (Hartree): -460.104382
Internal energy at 298.15 K (Hartree): -460.093779
Enthalpy at 298.15 K (Hartree): -460.092835
Free energy at 298.15 K (Hartree): -460.139946
Heat capacity at 298.15 K (cal/mol K): 38.268
Atomization energy at 0 K (kcal/mol): -1774.1455280471
Atomization energy at 298.15 K (kcal/mol): -1784.37831731
Atomization enthalpy at 298.15 K (kcal/mol): -1795.047225328
Atomization free energy at 298.15 K (kcal/mol): -1646.6953126021