Molecule SMILES: OC1CC(=O)OCC1=O
Rotational constants A, B, C (GHz): 2.94324, 1.38434, 0.986
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1114.7664
Zero-point vibrational energy (Hartree): 0.111896
Internal energy at 0 K (Hartree): -494.950219
Internal energy at 298.15 K (Hartree): -494.942249
Enthalpy at 298.15 K (Hartree): -494.941305
Free energy at 298.15 K (Hartree): -494.983172
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1541.4162451451
Atomization energy at 298.15 K (kcal/mol): -1549.7464271201
Atomization enthalpy at 298.15 K (kcal/mol): -1558.0433511181
Atomization free energy at 298.15 K (kcal/mol): -1438.813503573