Molecule SMILES: OC(C=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.51307, 1.37859, 1.14234
Dipole moment mu (Debye): 3.0916
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1086.0973
Zero-point vibrational energy (Hartree): 0.108615
Internal energy at 0 K (Hartree): -494.8829
Internal energy at 298.15 K (Hartree): -494.873979
Enthalpy at 298.15 K (Hartree): -494.873035
Free energy at 298.15 K (Hartree): -494.91727
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1499.1729667741
Atomization energy at 298.15 K (kcal/mol): -1506.9063876901
Atomization enthalpy at 298.15 K (kcal/mol): -1515.203311688
Atomization free energy at 298.15 K (kcal/mol): -1397.459405455