Molecule SMILES: OC1C(=O)COC1=O
Rotational constants A, B, C (GHz): 3.17491, 2.21923, 1.36569
Dipole moment mu (Debye): 2.2149
Isotropic polarizability alpha (Bohr^3): 50.99
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 817.4386
Zero-point vibrational energy (Hartree): 0.082821
Internal energy at 0 K (Hartree): -455.654547
Internal energy at 298.15 K (Hartree): -455.647579
Enthalpy at 298.15 K (Hartree): -455.646635
Free energy at 298.15 K (Hartree): -455.686029
Heat capacity at 298.15 K (cal/mol K): 24.907
Atomization energy at 0 K (kcal/mol): -1260.0700749591
Atomization energy at 298.15 K (kcal/mol): -1266.362735211
Atomization enthalpy at 298.15 K (kcal/mol): -1272.881298703
Atomization free energy at 298.15 K (kcal/mol): -1179.042347825