Molecule SMILES: OC1CC(=O)C1(O)C=O
Rotational constants A, B, C (GHz): 1.99386, 1.57224, 1.46882
Dipole moment mu (Debye): 1.1416
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 998.2137
Zero-point vibrational energy (Hartree): 0.108977
Internal energy at 0 K (Hartree): -494.902925
Internal energy at 298.15 K (Hartree): -494.894024
Enthalpy at 298.15 K (Hartree): -494.89308
Free energy at 298.15 K (Hartree): -494.936476
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1511.7388344991
Atomization energy at 298.15 K (kcal/mol): -1519.484805595
Atomization enthalpy at 298.15 K (kcal/mol): -1527.7817295931
Atomization free energy at 298.15 K (kcal/mol): -1409.511343309