Molecule SMILES: C1C2CC3COC2C1C3
Rotational constants A, B, C (GHz): 2.62403, 1.91957, 1.8204
Dipole moment mu (Debye): 1.3914
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 912.4456
Zero-point vibrational energy (Hartree): 0.188109
Internal energy at 0 K (Hartree): -387.10194
Internal energy at 298.15 K (Hartree): -387.095524
Enthalpy at 298.15 K (Hartree): -387.09458
Free energy at 298.15 K (Hartree): -387.132279
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -2045.6222366811
Atomization energy at 298.15 K (kcal/mol): -2060.2607666331
Atomization enthalpy at 298.15 K (kcal/mol): -2072.115666661
Atomization free energy at 298.15 K (kcal/mol): -1902.034372283