Molecule SMILES: CC1(OC(=O)C=C1)C=O
Rotational constants A, B, C (GHz): 3.41528, 1.16321, 1.15419
Dipole moment mu (Debye): 3.129
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1101.9216
Zero-point vibrational energy (Hartree): 0.110758
Internal energy at 0 K (Hartree): -457.822193
Internal energy at 298.15 K (Hartree): -457.813986
Enthalpy at 298.15 K (Hartree): -457.813042
Free energy at 298.15 K (Hartree): -457.855331
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1597.7546306741
Atomization energy at 298.15 K (kcal/mol): -1605.936720525
Atomization enthalpy at 298.15 K (kcal/mol): -1614.233644523
Atomization free energy at 298.15 K (kcal/mol): -1495.524001939