Molecule SMILES: O=C1CC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.5369, 1.79111, 1.18583
Dipole moment mu (Debye): 5.5176
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 996.3024
Zero-point vibrational energy (Hartree): 0.113237
Internal energy at 0 K (Hartree): -457.811893
Internal energy at 298.15 K (Hartree): -457.8047
Enthalpy at 298.15 K (Hartree): -457.803756
Free energy at 298.15 K (Hartree): -457.844238
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1591.2912879741
Atomization energy at 298.15 K (kcal/mol): -1600.109671951
Atomization enthalpy at 298.15 K (kcal/mol): -1608.406595949
Atomization free energy at 298.15 K (kcal/mol): -1488.5630446021