Molecule SMILES: OC1CC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.91305, 1.39789, 0.9955
Dipole moment mu (Debye): 1.3619
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1110.1981
Zero-point vibrational energy (Hartree): 0.111926
Internal energy at 0 K (Hartree): -494.950504
Internal energy at 298.15 K (Hartree): -494.942563
Enthalpy at 298.15 K (Hartree): -494.941618
Free energy at 298.15 K (Hartree): -494.983472
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1541.5950852101
Atomization energy at 298.15 K (kcal/mol): -1549.943464946
Atomization enthalpy at 298.15 K (kcal/mol): -1558.2397614351
Atomization free energy at 298.15 K (kcal/mol): -1439.001756273