Molecule SMILES: CCOC1CC11CCC1
Rotational constants A, B, C (GHz): 2.79308, 1.02548, 0.87264
Dipole moment mu (Debye): 1.0299
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1465.7018
Zero-point vibrational energy (Hartree): 0.204642
Internal energy at 0 K (Hartree): -388.258762
Internal energy at 298.15 K (Hartree): -388.249049
Enthalpy at 298.15 K (Hartree): -388.248105
Free energy at 298.15 K (Hartree): -388.293903
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -2143.686833165
Atomization energy at 298.15 K (kcal/mol): -2158.033571432
Atomization enthalpy at 298.15 K (kcal/mol): -2171.07446347
Atomization free energy at 298.15 K (kcal/mol): -1989.741305213