Molecule SMILES: C(CC=O)COCC=O
Rotational constants A, B, C (GHz): 10.97983, 0.39999, 0.39329
Dipole moment mu (Debye): 1.7114
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 2587.8255
Zero-point vibrational energy (Hartree): 0.154383
Internal energy at 0 K (Hartree): -460.16568
Internal energy at 298.15 K (Hartree): -460.154832
Enthalpy at 298.15 K (Hartree): -460.153887
Free energy at 298.15 K (Hartree): -460.204403
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -1812.6105747291
Atomization energy at 298.15 K (kcal/mol): -1822.6896242871
Atomization enthalpy at 298.15 K (kcal/mol): -1833.357904796
Atomization free energy at 298.15 K (kcal/mol): -1687.142660215