Molecule SMILES: CC1OC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.10148, 1.54678, 1.39177
Dipole moment mu (Debye): 1.743
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1036.4323
Zero-point vibrational energy (Hartree): 0.184946
Internal energy at 0 K (Hartree): -387.032602
Internal energy at 298.15 K (Hartree): -387.025293
Enthalpy at 298.15 K (Hartree): -387.024349
Free energy at 298.15 K (Hartree): -387.06383
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -2002.112017639
Atomization energy at 298.15 K (kcal/mol): -2016.190182054
Atomization enthalpy at 298.15 K (kcal/mol): -2028.045082082
Atomization free energy at 298.15 K (kcal/mol): -1859.082008742