Molecule SMILES: C1C2C3CC22COCC132
Rotational constants A, B, C (GHz): 2.94844, 1.87201, 1.69344
Dipole moment mu (Debye): 1.574
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 897.4914
Zero-point vibrational energy (Hartree): 0.161498
Internal energy at 0 K (Hartree): -385.794083
Internal energy at 298.15 K (Hartree): -385.787333
Enthalpy at 298.15 K (Hartree): -385.786389
Free energy at 298.15 K (Hartree): -385.825421
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1852.7818183821
Atomization energy at 298.15 K (kcal/mol): -1865.4336548401
Atomization enthalpy at 298.15 K (kcal/mol): -1876.102562858
Atomization free energy at 298.15 K (kcal/mol): -1723.1917972471