Molecule SMILES: OC1C(O)C2(O)COC12
Rotational constants A, B, C (GHz): 2.34224, 1.74378, 1.38909
Dipole moment mu (Debye): 1.015
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 973.1419
Zero-point vibrational energy (Hartree): 0.13522
Internal energy at 0 K (Hartree): -496.052354
Internal energy at 298.15 K (Hartree): -496.044152
Enthalpy at 298.15 K (Hartree): -496.043207
Free energy at 298.15 K (Hartree): -496.085135
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1605.1642569461
Atomization energy at 298.15 K (kcal/mol): -1615.125962321
Atomization enthalpy at 298.15 K (kcal/mol): -1624.60825082
Atomization free energy at 298.15 K (kcal/mol): -1489.082622054