Molecule SMILES: O=C1OC2COC12
Rotational constants A, B, C (GHz): 5.99381, 2.68968, 2.19254
Dipole moment mu (Debye): 4.0174
Isotropic polarizability alpha (Bohr^3): 46.31
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 576.5072
Zero-point vibrational energy (Hartree): 0.079194
Internal energy at 0 K (Hartree): -380.374978
Internal energy at 298.15 K (Hartree): -380.369729
Enthalpy at 298.15 K (Hartree): -380.368784
Free energy at 298.15 K (Hartree): -380.404115
Heat capacity at 298.15 K (cal/mol K): 19.082
Atomization energy at 0 K (kcal/mol): -1125.1619150491
Atomization energy at 298.15 K (kcal/mol): -1131.644710528
Atomization enthalpy at 298.15 K (kcal/mol): -1137.570278015
Atomization free energy at 298.15 K (kcal/mol): -1052.045821387