Molecule SMILES: CC(=O)C1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.55429, 1.10324, 1.02998
Dipole moment mu (Debye): 2.1613
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1167.3567
Zero-point vibrational energy (Hartree): 0.110499
Internal energy at 0 K (Hartree): -494.949474
Internal energy at 298.15 K (Hartree): -494.940878
Enthalpy at 298.15 K (Hartree): -494.939934
Free energy at 298.15 K (Hartree): -494.984299
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1540.9487509401
Atomization energy at 298.15 K (kcal/mol): -1548.886112281
Atomization enthalpy at 298.15 K (kcal/mol): -1557.183036279
Atomization free energy at 298.15 K (kcal/mol): -1439.520706216