Molecule SMILES: CC1OCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.6578, 1.83881, 1.43091
Dipole moment mu (Debye): 2.5702
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 967.3269
Zero-point vibrational energy (Hartree): 0.160556
Internal energy at 0 K (Hartree): -422.984461
Internal energy at 298.15 K (Hartree): -422.97701
Enthalpy at 298.15 K (Hartree): -422.976066
Free energy at 298.15 K (Hartree): -423.016374
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1835.5698740211
Atomization energy at 298.15 K (kcal/mol): -1847.7811991611
Atomization enthalpy at 298.15 K (kcal/mol): -1858.450107179
Atomization free energy at 298.15 K (kcal/mol): -1706.084646889