Molecule SMILES: CC(=O)CC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.12734, 1.49413, 1.12766
Dipole moment mu (Debye): 0.5311
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1131.509
Zero-point vibrational energy (Hartree): 0.132383
Internal energy at 0 K (Hartree): -458.970525
Internal energy at 298.15 K (Hartree): -458.961042
Enthalpy at 298.15 K (Hartree): -458.960097
Free energy at 298.15 K (Hartree): -459.005908
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1690.4916757481
Atomization energy at 298.15 K (kcal/mol): -1699.650169603
Atomization enthalpy at 298.15 K (kcal/mol): -1709.132458102
Atomization free energy at 298.15 K (kcal/mol): -1576.298842946