Molecule SMILES: C1C2C1C1C2C11COC1
Rotational constants A, B, C (GHz): 4.00344, 1.31211, 1.16855
Dipole moment mu (Debye): 2.1701
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1087.48
Zero-point vibrational energy (Hartree): 0.159956
Internal energy at 0 K (Hartree): -385.783125
Internal energy at 298.15 K (Hartree): -385.775834
Enthalpy at 298.15 K (Hartree): -385.77489
Free energy at 298.15 K (Hartree): -385.814807
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1845.90557476
Atomization energy at 298.15 K (kcal/mol): -1858.2179288491
Atomization enthalpy at 298.15 K (kcal/mol): -1868.886836867
Atomization free energy at 298.15 K (kcal/mol): -1716.531416721