Molecule SMILES: CC(O)C(O)C=O
Rotational constants A, B, C (GHz): 4.36243, 1.90799, 1.41825
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 54.12
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 832.8745
Zero-point vibrational energy (Hartree): 0.122273
Internal energy at 0 K (Hartree): -382.796989
Internal energy at 298.15 K (Hartree): -382.788932
Enthalpy at 298.15 K (Hartree): -382.787988
Free energy at 298.15 K (Hartree): -382.82913
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1389.29237582
Atomization energy at 298.15 K (kcal/mol): -1397.567337003
Atomization enthalpy at 298.15 K (kcal/mol): -1405.865516019
Atomization free energy at 298.15 K (kcal/mol): -1291.31939565