Molecule SMILES: CC(=O)C1OCCC1=O
Rotational constants A, B, C (GHz): 2.39327, 1.59682, 1.12966
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1098.8328
Zero-point vibrational energy (Hartree): 0.134203
Internal energy at 0 K (Hartree): -459.003501
Internal energy at 298.15 K (Hartree): -458.994827
Enthalpy at 298.15 K (Hartree): -458.993883
Free energy at 298.15 K (Hartree): -459.037305
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1711.1844125321
Atomization energy at 298.15 K (kcal/mol): -1720.850561168
Atomization enthalpy at 298.15 K (kcal/mol): -1730.333477176
Atomization free energy at 298.15 K (kcal/mol): -1596.000743019