Molecule SMILES: OC1C2OC(C3CC3)C12
Rotational constants A, B, C (GHz): 3.34488, 1.16175, 1.08798
Dipole moment mu (Debye): 1.5954
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1193.9532
Zero-point vibrational energy (Hartree): 0.159361
Internal energy at 0 K (Hartree): -422.958536
Internal energy at 298.15 K (Hartree): -422.950499
Enthalpy at 298.15 K (Hartree): -422.949555
Free energy at 298.15 K (Hartree): -422.991371
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1819.301703196
Atomization energy at 298.15 K (kcal/mol): -1831.145308062
Atomization enthalpy at 298.15 K (kcal/mol): -1841.81421608
Atomization free energy at 298.15 K (kcal/mol): -1690.395039362