Molecule SMILES: O=CC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.25283, 1.06357, 0.91558
Dipole moment mu (Debye): 2.3255
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.1244
HOMO-LUMO gap (Hartree): 0.1293
Electronic spatial extent r2 (Bohr^2): 1232.1923
Zero-point vibrational energy (Hartree): 0.085105
Internal energy at 0 K (Hartree): -493.680757
Internal energy at 298.15 K (Hartree): -493.671854
Enthalpy at 298.15 K (Hartree): -493.67091
Free energy at 298.15 K (Hartree): -493.716256
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1372.6690349011
Atomization energy at 298.15 K (kcal/mol): -1378.636645491
Atomization enthalpy at 298.15 K (kcal/mol): -1385.747577479
Atomization free energy at 298.15 K (kcal/mol): -1285.034893015