Molecule SMILES: CC1OC23CCC12OC3
Rotational constants A, B, C (GHz): 2.57311, 1.74237, 1.55947
Dipole moment mu (Debye): 1.3033
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 973.033
Zero-point vibrational energy (Hartree): 0.158709
Internal energy at 0 K (Hartree): -422.939774
Internal energy at 298.15 K (Hartree): -422.931988
Enthalpy at 298.15 K (Hartree): -422.931044
Free energy at 298.15 K (Hartree): -422.971645
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1807.5283793381
Atomization energy at 298.15 K (kcal/mol): -1819.5294889631
Atomization enthalpy at 298.15 K (kcal/mol): -1830.198396981
Atomization free energy at 298.15 K (kcal/mol): -1678.0167968281