Molecule SMILES: C(CO)C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 4.76786, 0.71968, 0.63012
Dipole moment mu (Debye): 3.4653
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.1286
HOMO-LUMO gap (Hartree): 0.1183
Electronic spatial extent r2 (Bohr^2): 1650.9561
Zero-point vibrational energy (Hartree): 0.107808
Internal energy at 0 K (Hartree): -494.907546
Internal energy at 298.15 K (Hartree): -494.897408
Enthalpy at 298.15 K (Hartree): -494.896464
Free energy at 298.15 K (Hartree): -494.94524
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1514.6385535881
Atomization energy at 298.15 K (kcal/mol): -1521.608296051
Atomization enthalpy at 298.15 K (kcal/mol): -1529.905220049
Atomization free energy at 298.15 K (kcal/mol): -1415.0108321851