Molecule SMILES: OC1COCOC(=O)C1
Rotational constants A, B, C (GHz): 2.25488, 1.57512, 0.99986
Dipole moment mu (Debye): 4.2492
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1141.8536
Zero-point vibrational energy (Hartree): 0.136661
Internal energy at 0 K (Hartree): -496.125232
Internal energy at 298.15 K (Hartree): -496.117086
Enthalpy at 298.15 K (Hartree): -496.116142
Free energy at 298.15 K (Hartree): -496.158168
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1650.8958578481
Atomization energy at 298.15 K (kcal/mol): -1660.892703727
Atomization enthalpy at 298.15 K (kcal/mol): -1670.375619735
Atomization free energy at 298.15 K (kcal/mol): -1534.911486851