Molecule SMILES: CC(CC=O)(C=O)C=O
Rotational constants A, B, C (GHz): 2.27214, 1.29198, 1.18125
Dipole moment mu (Debye): 2.4688
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1137.4837
Zero-point vibrational energy (Hartree): 0.130371
Internal energy at 0 K (Hartree): -458.988485
Internal energy at 298.15 K (Hartree): -458.978347
Enthalpy at 298.15 K (Hartree): -458.977403
Free energy at 298.15 K (Hartree): -459.024541
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1701.7617373881
Atomization energy at 298.15 K (kcal/mol): -1710.509212848
Atomization enthalpy at 298.15 K (kcal/mol): -1719.992128856
Atomization free energy at 298.15 K (kcal/mol): -1587.991218143