Molecule SMILES: C(COCC=O)C=O
Rotational constants A, B, C (GHz): 15.06683, 0.57613, 0.56748
Dipole moment mu (Debye): 1.3036
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1814.1439
Zero-point vibrational energy (Hartree): 0.125943
Internal energy at 0 K (Hartree): -420.875698
Internal energy at 298.15 K (Hartree): -420.866202
Enthalpy at 298.15 K (Hartree): -420.865258
Free energy at 298.15 K (Hartree): -420.91223
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1534.8349307531
Atomization energy at 298.15 K (kcal/mol): -1543.096086738
Atomization enthalpy at 298.15 K (kcal/mol): -1551.98663425
Atomization free energy at 298.15 K (kcal/mol): -1430.4902241971