Molecule SMILES: C1CC23CCCC2OC13
Rotational constants A, B, C (GHz): 3.06815, 1.62335, 1.32588
Dipole moment mu (Debye): 1.6847
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1041.6851
Zero-point vibrational energy (Hartree): 0.185264
Internal energy at 0 K (Hartree): -387.080586
Internal energy at 298.15 K (Hartree): -387.073261
Enthalpy at 298.15 K (Hartree): -387.072317
Free energy at 298.15 K (Hartree): -387.112123
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -2032.222409495
Atomization energy at 298.15 K (kcal/mol): -2046.2905337661
Atomization enthalpy at 298.15 K (kcal/mol): -2058.145433794
Atomization free energy at 298.15 K (kcal/mol): -1889.3863008791