Molecule SMILES: CC(O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.50201, 1.57742, 1.04199
Dipole moment mu (Debye): 3.4201
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1121.8239
Zero-point vibrational energy (Hartree): 0.150107
Internal energy at 0 K (Hartree): -422.075441
Internal energy at 298.15 K (Hartree): -422.065505
Enthalpy at 298.15 K (Hartree): -422.064561
Free energy at 298.15 K (Hartree): -422.110794
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1659.8328410261
Atomization energy at 298.15 K (kcal/mol): -1669.594998539
Atomization enthalpy at 298.15 K (kcal/mol): -1679.671538061
Atomization free energy at 298.15 K (kcal/mol): -1541.377339587