Molecule SMILES: CC1OC(=O)C(=O)C1C
Rotational constants A, B, C (GHz): 2.24809, 1.68625, 1.09548
Dipole moment mu (Debye): 5.3357
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1108.9918
Zero-point vibrational energy (Hartree): 0.13481
Internal energy at 0 K (Hartree): -459.023389
Internal energy at 298.15 K (Hartree): -459.014713
Enthalpy at 298.15 K (Hartree): -459.013769
Free energy at 298.15 K (Hartree): -459.05691
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1723.6643115241
Atomization energy at 298.15 K (kcal/mol): -1733.329205142
Atomization enthalpy at 298.15 K (kcal/mol): -1742.81212115
Atomization free energy at 298.15 K (kcal/mol): -1608.3030569641