Molecule SMILES: OC1CC2OC1C(=O)O2
Rotational constants A, B, C (GHz): 2.32274, 2.10507, 1.50952
Dipole moment mu (Debye): 4.9567
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 886.3893
Zero-point vibrational energy (Hartree): 0.114189
Internal energy at 0 K (Hartree): -494.93286
Internal energy at 298.15 K (Hartree): -494.925962
Enthalpy at 298.15 K (Hartree): -494.925018
Free energy at 298.15 K (Hartree): -494.964208
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1530.5233164141
Atomization energy at 298.15 K (kcal/mol): -1539.526188037
Atomization enthalpy at 298.15 K (kcal/mol): -1547.823112035
Atomization free energy at 298.15 K (kcal/mol): -1426.913422897