Molecule SMILES: CC1CCC2(COC2)O1
Rotational constants A, B, C (GHz): 3.62832, 1.13551, 1.05223
Dipole moment mu (Debye): 2.6697
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1236.3723
Zero-point vibrational energy (Hartree): 0.182969
Internal energy at 0 K (Hartree): -424.219413
Internal energy at 298.15 K (Hartree): -424.210827
Enthalpy at 298.15 K (Hartree): -424.209883
Free energy at 298.15 K (Hartree): -424.253208
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1982.661748675
Atomization energy at 298.15 K (kcal/mol): -1995.9379565881
Atomization enthalpy at 298.15 K (kcal/mol): -2007.792856616
Atomization free energy at 298.15 K (kcal/mol): -1840.986531709