Molecule SMILES: C1CC(=O)OCC1=O
Rotational constants A, B, C (GHz): 4.75128, 1.58541, 1.2582
Dipole moment mu (Debye): 2.0589
Isotropic polarizability alpha (Bohr^3): 57.65
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 901.3196
Zero-point vibrational energy (Hartree): 0.107362
Internal energy at 0 K (Hartree): -419.734106
Internal energy at 298.15 K (Hartree): -419.727153
Enthalpy at 298.15 K (Hartree): -419.726209
Free energy at 298.15 K (Hartree): -419.765828
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1446.3272963391
Atomization energy at 298.15 K (kcal/mol): -1454.4071022231
Atomization enthalpy at 298.15 K (kcal/mol): -1462.111657725
Atomization free energy at 298.15 K (kcal/mol): -1352.335233265