Molecule SMILES: C1CC11OCC2CC1C2
Rotational constants A, B, C (GHz): 3.01847, 1.58889, 1.40599
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1026.9021
Zero-point vibrational energy (Hartree): 0.184972
Internal energy at 0 K (Hartree): -387.066102
Internal energy at 298.15 K (Hartree): -387.058794
Enthalpy at 298.15 K (Hartree): -387.05785
Free energy at 298.15 K (Hartree): -387.097483
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -2023.1335691391
Atomization energy at 298.15 K (kcal/mol): -2037.212361063
Atomization enthalpy at 298.15 K (kcal/mol): -2049.067261091
Atomization free energy at 298.15 K (kcal/mol): -1880.199569119