Molecule SMILES: C1C(CO1)(C=O)O
Rotational constants A, B, C (GHz): 5.01651, 2.13351, 1.91106
Dipole moment mu (Debye): 0.5876
Isotropic polarizability alpha (Bohr^3): 50.59
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 681.1821
Zero-point vibrational energy (Hartree): 0.100506
Internal energy at 0 K (Hartree): -381.570969
Internal energy at 298.15 K (Hartree): -381.564358
Enthalpy at 298.15 K (Hartree): -381.563413
Free energy at 298.15 K (Hartree): -381.60161
Heat capacity at 298.15 K (cal/mol K): 23.676
Atomization energy at 0 K (kcal/mol): -1247.805411554
Atomization energy at 298.15 K (kcal/mol): -1255.2106452631
Atomization enthalpy at 298.15 K (kcal/mol): -1262.32220476
Atomization free energy at 298.15 K (kcal/mol): -1162.262129656