Molecule SMILES: OC1C2COC1C(=O)O2
Rotational constants A, B, C (GHz): 3.06992, 1.54527, 1.50164
Dipole moment mu (Debye): 3.2734
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 914.5847
Zero-point vibrational energy (Hartree): 0.114527
Internal energy at 0 K (Hartree): -494.925155
Internal energy at 298.15 K (Hartree): -494.918416
Enthalpy at 298.15 K (Hartree): -494.917472
Free energy at 298.15 K (Hartree): -494.956176
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1525.6883595691
Atomization energy at 298.15 K (kcal/mol): -1534.791005123
Atomization enthalpy at 298.15 K (kcal/mol): -1543.087929121
Atomization free energy at 298.15 K (kcal/mol): -1421.8732706091