Molecule SMILES: CC(=O)COCC=O
Rotational constants A, B, C (GHz): 7.87176, 0.75221, 0.69573
Dipole moment mu (Debye): 4.2802
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1541.3833
Zero-point vibrational energy (Hartree): 0.125169
Internal energy at 0 K (Hartree): -420.884567
Internal energy at 298.15 K (Hartree): -420.874875
Enthalpy at 298.15 K (Hartree): -420.873931
Free energy at 298.15 K (Hartree): -420.921261
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -1540.4003080741
Atomization energy at 298.15 K (kcal/mol): -1548.538472295
Atomization enthalpy at 298.15 K (kcal/mol): -1557.4290198071
Atomization free energy at 298.15 K (kcal/mol): -1436.157257976