Molecule SMILES: C1C23COCC12OCO3
Rotational constants A, B, C (GHz): 3.05804, 1.75905, 1.56467
Dipole moment mu (Debye): 0.4488
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 898.8326
Zero-point vibrational energy (Hartree): 0.13775
Internal energy at 0 K (Hartree): -458.929044
Internal energy at 298.15 K (Hartree): -458.922272
Enthalpy at 298.15 K (Hartree): -458.921328
Free energy at 298.15 K (Hartree): -458.959972
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1664.4619749191
Atomization energy at 298.15 K (kcal/mol): -1675.3216456731
Atomization enthalpy at 298.15 K (kcal/mol): -1684.8045616811
Atomization free energy at 298.15 K (kcal/mol): -1547.4735895221