Molecule SMILES: O=CC1OC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.20506, 1.38638, 0.98703
Dipole moment mu (Debye): 2.5681
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1148.0931
Zero-point vibrational energy (Hartree): 0.084075
Internal energy at 0 K (Hartree): -493.681538
Internal energy at 298.15 K (Hartree): -493.672673
Enthalpy at 298.15 K (Hartree): -493.671729
Free energy at 298.15 K (Hartree): -493.716052
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1373.1591194301
Atomization energy at 298.15 K (kcal/mol): -1379.150575362
Atomization enthalpy at 298.15 K (kcal/mol): -1386.26150735
Atomization free energy at 298.15 K (kcal/mol): -1284.9068811791