Molecule SMILES: OC1CCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.43663, 1.95416, 1.44769
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 958.4761
Zero-point vibrational energy (Hartree): 0.161197
Internal energy at 0 K (Hartree): -422.992167
Internal energy at 298.15 K (Hartree): -422.984842
Enthalpy at 298.15 K (Hartree): -422.983898
Free energy at 298.15 K (Hartree): -423.023878
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1840.4054583751
Atomization energy at 298.15 K (kcal/mol): -1852.6958496491
Atomization enthalpy at 298.15 K (kcal/mol): -1863.364757667
Atomization free energy at 298.15 K (kcal/mol): -1710.7934744251