Molecule SMILES: CC12CC1CC1CC2O1
Rotational constants A, B, C (GHz): 2.67775, 1.78432, 1.49128
Dipole moment mu (Debye): 1.6792
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 994.8485
Zero-point vibrational energy (Hartree): 0.184879
Internal energy at 0 K (Hartree): -387.077591
Internal energy at 298.15 K (Hartree): -387.070137
Enthalpy at 298.15 K (Hartree): -387.069193
Free energy at 298.15 K (Hartree): -387.108838
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -2030.34302004
Atomization energy at 298.15 K (kcal/mol): -2044.3301956501
Atomization enthalpy at 298.15 K (kcal/mol): -2056.185095678
Atomization free energy at 298.15 K (kcal/mol): -1887.3249338141