Molecule SMILES: CC1OC(CO)OC1=O
Rotational constants A, B, C (GHz): 2.33735, 1.49322, 1.31346
Dipole moment mu (Debye): 2.1165
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1055.592
Zero-point vibrational energy (Hartree): 0.13509
Internal energy at 0 K (Hartree): -496.140455
Internal energy at 298.15 K (Hartree): -496.131756
Enthalpy at 298.15 K (Hartree): -496.130812
Free energy at 298.15 K (Hartree): -496.174227
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1660.4484273551
Atomization energy at 298.15 K (kcal/mol): -1670.098260757
Atomization enthalpy at 298.15 K (kcal/mol): -1679.581176765
Atomization free energy at 298.15 K (kcal/mol): -1544.988653882