Molecule SMILES: OC1C2OC(=O)OC12
Rotational constants A, B, C (GHz): 4.00898, 1.98115, 1.91201
Dipole moment mu (Debye): 5.1769
Isotropic polarizability alpha (Bohr^3): 49.67
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 718.6984
Zero-point vibrational energy (Hartree): 0.084067
Internal energy at 0 K (Hartree): -455.624796
Internal energy at 298.15 K (Hartree): -455.618532
Enthalpy at 298.15 K (Hartree): -455.617588
Free energy at 298.15 K (Hartree): -455.655336
Heat capacity at 298.15 K (cal/mol K): 23.167
Atomization energy at 0 K (kcal/mol): -1241.4010547001
Atomization energy at 298.15 K (kcal/mol): -1248.135481288
Atomization enthalpy at 298.15 K (kcal/mol): -1254.6540447801
Atomization free energy at 298.15 K (kcal/mol): -1159.782214088