Molecule SMILES: C1CC12CC3(CC3)OC2
Rotational constants A, B, C (GHz): 3.84105, 1.14845, 1.06184
Dipole moment mu (Debye): 1.3196
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1229.2099
Zero-point vibrational energy (Hartree): 0.18314
Internal energy at 0 K (Hartree): -387.066383
Internal energy at 298.15 K (Hartree): -387.058186
Enthalpy at 298.15 K (Hartree): -387.057242
Free energy at 298.15 K (Hartree): -387.099963
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -2023.309899168
Atomization energy at 298.15 K (kcal/mol): -2036.830835591
Atomization enthalpy at 298.15 K (kcal/mol): -2048.685735619
Atomization free energy at 298.15 K (kcal/mol): -1881.755791439