Molecule SMILES: O=CC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 3.73653, 1.16854, 1.02548
Dipole moment mu (Debye): 2.4293
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1139.9448
Zero-point vibrational energy (Hartree): 0.111052
Internal energy at 0 K (Hartree): -457.726179
Internal energy at 298.15 K (Hartree): -457.718318
Enthalpy at 298.15 K (Hartree): -457.717374
Free energy at 298.15 K (Hartree): -457.759385
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1537.5049815481
Atomization energy at 298.15 K (kcal/mol): -1545.9041895131
Atomization enthalpy at 298.15 K (kcal/mol): -1554.201113511
Atomization free energy at 298.15 K (kcal/mol): -1435.317023425