Molecule SMILES: OC1C(=O)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.55743, 1.33159, 1.19608
Dipole moment mu (Debye): 1.0013
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1068.042
Zero-point vibrational energy (Hartree): 0.108956
Internal energy at 0 K (Hartree): -494.904063
Internal energy at 298.15 K (Hartree): -494.895233
Enthalpy at 298.15 K (Hartree): -494.894289
Free energy at 298.15 K (Hartree): -494.937811
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1512.4529397411
Atomization energy at 298.15 K (kcal/mol): -1520.2434639761
Atomization enthalpy at 298.15 K (kcal/mol): -1528.540387974
Atomization free energy at 298.15 K (kcal/mol): -1410.3490678241