Molecule SMILES: C1CC23OCCC2CC13
Rotational constants A, B, C (GHz): 3.02011, 1.65217, 1.33728
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1035.2166
Zero-point vibrational energy (Hartree): 0.185339
Internal energy at 0 K (Hartree): -387.078362
Internal energy at 298.15 K (Hartree): -387.071052
Enthalpy at 298.15 K (Hartree): -387.070108
Free energy at 298.15 K (Hartree): -387.109952
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -2030.8268294791
Atomization energy at 298.15 K (kcal/mol): -2044.904366385
Atomization enthalpy at 298.15 K (kcal/mol): -2056.759266413
Atomization free energy at 298.15 K (kcal/mol): -1888.02397884