Molecule SMILES: C1OC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.86814, 3.72985, 1.92253
Dipole moment mu (Debye): 4.3657
Isotropic polarizability alpha (Bohr^3): 40.67
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 581.7938
Zero-point vibrational energy (Hartree): 0.055819
Internal energy at 0 K (Hartree): -416.384141
Internal energy at 298.15 K (Hartree): -416.378737
Enthalpy at 298.15 K (Hartree): -416.377793
Free energy at 298.15 K (Hartree): -416.413665
Heat capacity at 298.15 K (cal/mol K): 18.463
Atomization energy at 0 K (kcal/mol): -994.578547167
Atomization energy at 298.15 K (kcal/mol): -999.186345754
Atomization enthalpy at 298.15 K (kcal/mol): -1003.92654874
Atomization free energy at 298.15 K (kcal/mol): -934.820237588