Molecule SMILES: OC1CCC2C3OC1C23
Rotational constants A, B, C (GHz): 2.80559, 1.7404, 1.33952
Dipole moment mu (Debye): 2.0714
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 990.4912
Zero-point vibrational energy (Hartree): 0.161727
Internal energy at 0 K (Hartree): -422.993741
Internal energy at 298.15 K (Hartree): -422.986548
Enthalpy at 298.15 K (Hartree): -422.985604
Free energy at 298.15 K (Hartree): -423.025073
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1841.3931575411
Atomization energy at 298.15 K (kcal/mol): -1853.7663800031
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4352880211
Atomization free energy at 298.15 K (kcal/mol): -1711.5433476801