Molecule SMILES: CC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 3.73099, 2.16435, 1.92815
Dipole moment mu (Debye): 0.8963
Isotropic polarizability alpha (Bohr^3): 51.49
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 709.9145
Zero-point vibrational energy (Hartree): 0.097882
Internal energy at 0 K (Hartree): -381.60777
Internal energy at 298.15 K (Hartree): -381.600052
Enthalpy at 298.15 K (Hartree): -381.599107
Free energy at 298.15 K (Hartree): -381.639582
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1270.8983702631
Atomization energy at 298.15 K (kcal/mol): -1277.608951509
Atomization enthalpy at 298.15 K (kcal/mol): -1284.720511006
Atomization free energy at 298.15 K (kcal/mol): -1186.089901404