Molecule SMILES: C(CO)C(=O)CC=O
Rotational constants A, B, C (GHz): 5.16094, 0.82732, 0.76533
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1433.6513
Zero-point vibrational energy (Hartree): 0.126724
Internal energy at 0 K (Hartree): -420.89527
Internal energy at 298.15 K (Hartree): -420.885912
Enthalpy at 298.15 K (Hartree): -420.884968
Free energy at 298.15 K (Hartree): -420.931219
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1547.116536901
Atomization energy at 298.15 K (kcal/mol): -1555.4642891281
Atomization enthalpy at 298.15 K (kcal/mol): -1564.35483664
Atomization free energy at 298.15 K (kcal/mol): -1442.405992598