Molecule SMILES: CC1CCC2(C)OCC12
Rotational constants A, B, C (GHz): 2.67958, 1.43452, 1.21929
Dipole moment mu (Debye): 1.7134
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1166.9083
Zero-point vibrational energy (Hartree): 0.206456
Internal energy at 0 K (Hartree): -388.305239
Internal energy at 298.15 K (Hartree): -388.296378
Enthalpy at 298.15 K (Hartree): -388.295434
Free energy at 298.15 K (Hartree): -388.338191
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -2172.851568958
Atomization energy at 298.15 K (kcal/mol): -2187.7329448931
Atomization enthalpy at 298.15 K (kcal/mol): -2200.773836931
Atomization free energy at 298.15 K (kcal/mol): -2017.5324238051