Molecule SMILES: CC(CO)(CC=O)C=O
Rotational constants A, B, C (GHz): 2.69387, 1.11285, 0.98898
Dipole moment mu (Debye): 3.1793
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1261.6824
Zero-point vibrational energy (Hartree): 0.155385
Internal energy at 0 K (Hartree): -460.178737
Internal energy at 298.15 K (Hartree): -460.168602
Enthalpy at 298.15 K (Hartree): -460.167658
Free energy at 298.15 K (Hartree): -460.213788
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1820.8039597421
Atomization energy at 298.15 K (kcal/mol): -1831.3304232171
Atomization enthalpy at 298.15 K (kcal/mol): -1841.999331235
Atomization free energy at 298.15 K (kcal/mol): -1693.0318321801