Molecule SMILES: CC1OC(=O)OCC1=O
Rotational constants A, B, C (GHz): 2.9015, 1.46907, 1.01658
Dipole moment mu (Debye): 2.6255
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1101.8984
Zero-point vibrational energy (Hartree): 0.111402
Internal energy at 0 K (Hartree): -494.957651
Internal energy at 298.15 K (Hartree): -494.949486
Enthalpy at 298.15 K (Hartree): -494.948542
Free energy at 298.15 K (Hartree): -494.99112
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1546.0798920331
Atomization energy at 298.15 K (kcal/mol): -1554.287709753
Atomization enthalpy at 298.15 K (kcal/mol): -1562.584633751
Atomization free energy at 298.15 K (kcal/mol): -1443.8009451051