Molecule SMILES: CC1C2COC(C2)C1O
Rotational constants A, B, C (GHz): 2.29117, 1.83998, 1.51844
Dipole moment mu (Debye): 2.3326
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 998.4134
Zero-point vibrational energy (Hartree): 0.185477
Internal energy at 0 K (Hartree): -424.240125
Internal energy at 298.15 K (Hartree): -424.232403
Enthalpy at 298.15 K (Hartree): -424.231459
Free energy at 298.15 K (Hartree): -424.271941
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1995.658715083
Atomization energy at 298.15 K (kcal/mol): -2009.477090772
Atomization enthalpy at 298.15 K (kcal/mol): -2021.3319908
Atomization free energy at 298.15 K (kcal/mol): -1852.7416578061