Molecule SMILES: OC1CC2CC3COC123
Rotational constants A, B, C (GHz): 2.55068, 1.74279, 1.33154
Dipole moment mu (Debye): 1.6958
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1016.7254
Zero-point vibrational energy (Hartree): 0.159866
Internal energy at 0 K (Hartree): -422.970013
Internal energy at 298.15 K (Hartree): -422.96228
Enthalpy at 298.15 K (Hartree): -422.961336
Free energy at 298.15 K (Hartree): -423.002134
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1826.5036239891
Atomization energy at 298.15 K (kcal/mol): -1838.5379915911
Atomization enthalpy at 298.15 K (kcal/mol): -1849.206899609
Atomization free energy at 298.15 K (kcal/mol): -1697.148918729