Molecule SMILES: CC(O)COCC=O
Rotational constants A, B, C (GHz): 6.58322, 0.72971, 0.68048
Dipole moment mu (Debye): 2.3075
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1591.9806
Zero-point vibrational energy (Hartree): 0.149447
Internal energy at 0 K (Hartree): -422.069408
Internal energy at 298.15 K (Hartree): -422.059452
Enthalpy at 298.15 K (Hartree): -422.058508
Free energy at 298.15 K (Hartree): -422.105535
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1656.0470792291
Atomization energy at 298.15 K (kcal/mol): -1665.7966865621
Atomization enthalpy at 298.15 K (kcal/mol): -1675.873226084
Atomization free energy at 298.15 K (kcal/mol): -1538.077269756