Molecule SMILES: CC(=O)CC=O
Rotational constants A, B, C (GHz): 7.62965, 2.075, 1.80193
Dipole moment mu (Debye): 2.6833
Isotropic polarizability alpha (Bohr^3): 48.15
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 667.8025
Zero-point vibrational energy (Hartree): 0.09322
Internal energy at 0 K (Hartree): -306.397642
Internal energy at 298.15 K (Hartree): -306.390688
Enthalpy at 298.15 K (Hartree): -306.389744
Free energy at 298.15 K (Hartree): -306.429362
Heat capacity at 298.15 K (cal/mol K): 22.667
Atomization energy at 0 K (kcal/mol): -1179.5650628221
Atomization energy at 298.15 K (kcal/mol): -1185.8665082
Atomization enthalpy at 298.15 K (kcal/mol): -1192.38632671
Atomization free energy at 298.15 K (kcal/mol): -1104.082005212