Molecule SMILES: O=CC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 3.21147, 1.26434, 1.03088
Dipole moment mu (Debye): 1.8339
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1355
Electronic spatial extent r2 (Bohr^2): 1133.9681
Zero-point vibrational energy (Hartree): 0.110698
Internal energy at 0 K (Hartree): -457.771012
Internal energy at 298.15 K (Hartree): -457.762726
Enthalpy at 298.15 K (Hartree): -457.761782
Free energy at 298.15 K (Hartree): -457.805064
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1565.638092545
Atomization energy at 298.15 K (kcal/mol): -1573.770609185
Atomization enthalpy at 298.15 K (kcal/mol): -1582.067533183
Atomization free energy at 298.15 K (kcal/mol): -1463.981007036