Molecule SMILES: C1C2(COC(=O)O1)CO2
Rotational constants A, B, C (GHz): 4.41154, 1.19028, 1.03646
Dipole moment mu (Debye): 4.7462
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1104.1204
Zero-point vibrational energy (Hartree): 0.112861
Internal energy at 0 K (Hartree): -494.911052
Internal energy at 298.15 K (Hartree): -494.903604
Enthalpy at 298.15 K (Hartree): -494.90266
Free energy at 298.15 K (Hartree): -494.943878
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1516.8386001421
Atomization energy at 298.15 K (kcal/mol): -1525.496341815
Atomization enthalpy at 298.15 K (kcal/mol): -1533.7932658131
Atomization free energy at 298.15 K (kcal/mol): -1414.156164927