Molecule SMILES: CC(C=O)(C=O)OC=O
Rotational constants A, B, C (GHz): 2.61301, 1.16396, 1.01058
Dipole moment mu (Debye): 3.4335
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1191.2154
Zero-point vibrational energy (Hartree): 0.10721
Internal energy at 0 K (Hartree): -494.928692
Internal energy at 298.15 K (Hartree): -494.919045
Enthalpy at 298.15 K (Hartree): -494.918101
Free energy at 298.15 K (Hartree): -494.963654
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1527.9078589021
Atomization energy at 298.15 K (kcal/mol): -1535.185708284
Atomization enthalpy at 298.15 K (kcal/mol): -1543.482632282
Atomization free energy at 298.15 K (kcal/mol): -1426.5657829111