Molecule SMILES: CC1OC(CC=O)C=C1
Rotational constants A, B, C (GHz): 3.49548, 0.94319, 0.81072
Dipole moment mu (Debye): 3.842
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1426.7859
Zero-point vibrational energy (Hartree): 0.157361
Internal energy at 0 K (Hartree): -423.043303
Internal energy at 298.15 K (Hartree): -423.034126
Enthalpy at 298.15 K (Hartree): -423.033182
Free energy at 298.15 K (Hartree): -423.078579
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1872.4937585991
Atomization energy at 298.15 K (kcal/mol): -1883.6220032051
Atomization enthalpy at 298.15 K (kcal/mol): -1894.290911223
Atomization free energy at 298.15 K (kcal/mol): -1745.1188442341