Molecule SMILES: C1CC11C2C3COC1C23
Rotational constants A, B, C (GHz): 3.15413, 1.68798, 1.49033
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 958.3241
Zero-point vibrational energy (Hartree): 0.161346
Internal energy at 0 K (Hartree): -385.842741
Internal energy at 298.15 K (Hartree): -385.835877
Enthalpy at 298.15 K (Hartree): -385.834933
Free energy at 298.15 K (Hartree): -385.873729
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1883.3151513041
Atomization energy at 298.15 K (kcal/mol): -1895.8954517361
Atomization enthalpy at 298.15 K (kcal/mol): -1906.564359754
Atomization free energy at 298.15 K (kcal/mol): -1753.5055020191