Molecule SMILES: OC1C2OC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.86024, 1.6229, 1.29491
Dipole moment mu (Debye): 4.6816
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 968.5433
Zero-point vibrational energy (Hartree): 0.113016
Internal energy at 0 K (Hartree): -457.749342
Internal energy at 298.15 K (Hartree): -457.742177
Enthalpy at 298.15 K (Hartree): -457.741232
Free energy at 298.15 K (Hartree): -457.780787
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1552.0399725151
Atomization energy at 298.15 K (kcal/mol): -1560.8759267441
Atomization enthalpy at 298.15 K (kcal/mol): -1569.1722232331
Atomization free energy at 298.15 K (kcal/mol): -1448.746971043