Molecule SMILES: OCC1CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.66403, 1.05912, 0.85258
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1289.2506
Zero-point vibrational energy (Hartree): 0.136399
Internal energy at 0 K (Hartree): -496.130263
Internal energy at 298.15 K (Hartree): -496.121895
Enthalpy at 298.15 K (Hartree): -496.120951
Free energy at 298.15 K (Hartree): -496.163868
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1654.0528556271
Atomization energy at 298.15 K (kcal/mol): -1663.910394508
Atomization enthalpy at 298.15 K (kcal/mol): -1673.393310516
Atomization free energy at 298.15 K (kcal/mol): -1538.4882881511