Molecule SMILES: OCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.30898, 1.14463, 1.11793
Dipole moment mu (Debye): 1.6548
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1110.9327
Zero-point vibrational energy (Hartree): 0.153197
Internal energy at 0 K (Hartree): -384.867123
Internal energy at 298.15 K (Hartree): -384.859265
Enthalpy at 298.15 K (Hartree): -384.858321
Free energy at 298.15 K (Hartree): -384.899824
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1665.7872739271
Atomization energy at 298.15 K (kcal/mol): -1676.8540226511
Atomization enthalpy at 298.15 K (kcal/mol): -1686.930562173
Atomization free energy at 298.15 K (kcal/mol): -1545.923642292