Molecule SMILES: CC1CC2CC3OC3C12
Rotational constants A, B, C (GHz): 2.79832, 1.68826, 1.34452
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1038.038
Zero-point vibrational energy (Hartree): 0.184595
Internal energy at 0 K (Hartree): -387.079687
Internal energy at 298.15 K (Hartree): -387.072075
Enthalpy at 298.15 K (Hartree): -387.071131
Free energy at 298.15 K (Hartree): -387.111408
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -2031.658278904
Atomization energy at 298.15 K (kcal/mol): -2045.5463080921
Atomization enthalpy at 298.15 K (kcal/mol): -2057.40120812
Atomization free energy at 298.15 K (kcal/mol): -1888.9376319441