Molecule SMILES: OC1C2CCOCC1O2
Rotational constants A, B, C (GHz): 2.11561, 1.88092, 1.7639
Dipole moment mu (Debye): 1.0326
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 934.98
Zero-point vibrational energy (Hartree): 0.162188
Internal energy at 0 K (Hartree): -460.148412
Internal energy at 298.15 K (Hartree): -460.141243
Enthalpy at 298.15 K (Hartree): -460.140299
Free energy at 298.15 K (Hartree): -460.179574
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1801.7747493171
Atomization energy at 298.15 K (kcal/mol): -1814.162404486
Atomization enthalpy at 298.15 K (kcal/mol): -1824.831312504
Atomization free energy at 298.15 K (kcal/mol): -1671.5622392541