Molecule SMILES: OC1C(O)C1(O)CC=O
Rotational constants A, B, C (GHz): 3.18479, 0.97985, 0.92366
Dipole moment mu (Debye): 2.1559
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1293.3755
Zero-point vibrational energy (Hartree): 0.132798
Internal energy at 0 K (Hartree): -496.075017
Internal energy at 298.15 K (Hartree): -496.065667
Enthalpy at 298.15 K (Hartree): -496.064723
Free energy at 298.15 K (Hartree): -496.109963
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1619.3854934131
Atomization energy at 298.15 K (kcal/mol): -1628.626818456
Atomization enthalpy at 298.15 K (kcal/mol): -1638.109734464
Atomization free energy at 298.15 K (kcal/mol): -1504.6624155061