Molecule SMILES: C(C(CO)C=O)O
Rotational constants A, B, C (GHz): 3.49905, 1.91123, 1.32496
Dipole moment mu (Debye): 3.2296
Isotropic polarizability alpha (Bohr^3): 53.69
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 875.2364
Zero-point vibrational energy (Hartree): 0.122471
Internal energy at 0 K (Hartree): -382.781806
Internal energy at 298.15 K (Hartree): -382.773292
Enthalpy at 298.15 K (Hartree): -382.772347
Free energy at 298.15 K (Hartree): -382.815241
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1379.7649066731
Atomization energy at 298.15 K (kcal/mol): -1387.7530962431
Atomization enthalpy at 298.15 K (kcal/mol): -1396.05064775
Atomization free energy at 298.15 K (kcal/mol): -1282.6039231491