Molecule SMILES: C1C2OCC3COC3C12
Rotational constants A, B, C (GHz): 2.86356, 1.76321, 1.32483
Dipole moment mu (Debye): 0.8117
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 988.8009
Zero-point vibrational energy (Hartree): 0.162281
Internal energy at 0 K (Hartree): -422.986721
Internal energy at 298.15 K (Hartree): -422.979749
Enthalpy at 298.15 K (Hartree): -422.978805
Free energy at 298.15 K (Hartree): -423.018045
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1836.9880443611
Atomization energy at 298.15 K (kcal/mol): -1849.4999463121
Atomization enthalpy at 298.15 K (kcal/mol): -1860.1688543301
Atomization free energy at 298.15 K (kcal/mol): -1707.133214428