Molecule SMILES: CC(C)(O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.01996, 1.47333, 1.31068
Dipole moment mu (Debye): 3.201
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1137.1481
Zero-point vibrational energy (Hartree): 0.177181
Internal energy at 0 K (Hartree): -461.378677
Internal energy at 298.15 K (Hartree): -461.367721
Enthalpy at 298.15 K (Hartree): -461.366777
Free energy at 298.15 K (Hartree): -461.413766
Heat capacity at 298.15 K (cal/mol K): 41.006
Atomization energy at 0 K (kcal/mol): -1945.9254892881
Atomization energy at 298.15 K (kcal/mol): -1957.713873362
Atomization enthalpy at 298.15 K (kcal/mol): -1969.56877339
Atomization free energy at 298.15 K (kcal/mol): -1804.8062452961