Molecule SMILES: CCOC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.45786, 1.09957, 0.98467
Dipole moment mu (Debye): 1.1032
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1308.1159
Zero-point vibrational energy (Hartree): 0.1819
Internal energy at 0 K (Hartree): -387.003407
Internal energy at 298.15 K (Hartree): -386.99477
Enthalpy at 298.15 K (Hartree): -386.993826
Free energy at 298.15 K (Hartree): -387.037177
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1983.791892384
Atomization energy at 298.15 K (kcal/mol): -1997.036724847
Atomization enthalpy at 298.15 K (kcal/mol): -2008.891624875
Atomization free energy at 298.15 K (kcal/mol): -1842.357011365