Molecule SMILES: C1CC12CCOC23CC3
Rotational constants A, B, C (GHz): 2.14948, 1.93952, 1.28505
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1070.985
Zero-point vibrational energy (Hartree): 0.183199
Internal energy at 0 K (Hartree): -387.065949
Internal energy at 298.15 K (Hartree): -387.057622
Enthalpy at 298.15 K (Hartree): -387.056678
Free energy at 298.15 K (Hartree): -387.100474
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -2023.037560262
Atomization energy at 298.15 K (kcal/mol): -2036.4769205151
Atomization enthalpy at 298.15 K (kcal/mol): -2048.331820543
Atomization free energy at 298.15 K (kcal/mol): -1882.0764485381