Molecule SMILES: OC1C(O)C2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.55969, 1.53677, 1.16397
Dipole moment mu (Debye): 3.0253
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1043.7438
Zero-point vibrational energy (Hartree): 0.110161
Internal energy at 0 K (Hartree): -494.857827
Internal energy at 298.15 K (Hartree): -494.849343
Enthalpy at 298.15 K (Hartree): -494.848399
Free energy at 298.15 K (Hartree): -494.891086
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1483.4394336171
Atomization energy at 298.15 K (kcal/mol): -1491.447075966
Atomization enthalpy at 298.15 K (kcal/mol): -1499.743999964
Atomization free energy at 298.15 K (kcal/mol): -1381.0287097991