Molecule SMILES: COCC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.65759, 0.96555, 0.74632
Dipole moment mu (Debye): 3.7684
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1499.2317
Zero-point vibrational energy (Hartree): 0.131099
Internal energy at 0 K (Hartree): -458.91579
Internal energy at 298.15 K (Hartree): -458.905502
Enthalpy at 298.15 K (Hartree): -458.904558
Free energy at 298.15 K (Hartree): -458.952426
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1656.1449706331
Atomization energy at 298.15 K (kcal/mol): -1664.798319743
Atomization enthalpy at 298.15 K (kcal/mol): -1674.281235751
Atomization free energy at 298.15 K (kcal/mol): -1542.738406608