Molecule SMILES: C1CC2COC3C1C3C2
Rotational constants A, B, C (GHz): 2.15992, 2.10326, 1.83767
Dipole moment mu (Debye): 1.3248
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 928.5318
Zero-point vibrational energy (Hartree): 0.187763
Internal energy at 0 K (Hartree): -387.096355
Internal energy at 298.15 K (Hartree): -387.089507
Enthalpy at 298.15 K (Hartree): -387.088563
Free energy at 298.15 K (Hartree): -387.127263
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -2042.1175989161
Atomization energy at 298.15 K (kcal/mol): -2056.4850449801
Atomization enthalpy at 298.15 K (kcal/mol): -2068.339945008
Atomization free energy at 298.15 K (kcal/mol): -1898.8867871391