Molecule SMILES: COCC#CC(=O)OC
Rotational constants A, B, C (GHz): 5.59666, 0.53092, 0.4894
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 2212.7092
Zero-point vibrational energy (Hartree): 0.132547
Internal energy at 0 K (Hartree): -458.941616
Internal energy at 298.15 K (Hartree): -458.931074
Enthalpy at 298.15 K (Hartree): -458.93013
Free energy at 298.15 K (Hartree): -458.979183
Heat capacity at 298.15 K (cal/mol K): 34.321
Atomization energy at 0 K (kcal/mol): -1672.3510180671
Atomization energy at 298.15 K (kcal/mol): -1680.8449798911
Atomization enthalpy at 298.15 K (kcal/mol): -1690.327895899
Atomization free energy at 298.15 K (kcal/mol): -1559.528664921