Molecule SMILES: C1CC23CCC2OCC13
Rotational constants A, B, C (GHz): 2.45747, 1.95048, 1.40078
Dipole moment mu (Debye): 1.4226
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1006.8714
Zero-point vibrational energy (Hartree): 0.185398
Internal energy at 0 K (Hartree): -387.07924
Internal energy at 298.15 K (Hartree): -387.071934
Enthalpy at 298.15 K (Hartree): -387.07099
Free energy at 298.15 K (Hartree): -387.11074
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -2031.3777823811
Atomization energy at 298.15 K (kcal/mol): -2045.4578293231
Atomization enthalpy at 298.15 K (kcal/mol): -2057.312729351
Atomization free energy at 298.15 K (kcal/mol): -1888.5184559321