Molecule SMILES: C1CC2(C1)OC1CCC21
Rotational constants A, B, C (GHz): 3.63778, 1.3084, 1.18802
Dipole moment mu (Debye): 1.5117
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1135.7921
Zero-point vibrational energy (Hartree): 0.183672
Internal energy at 0 K (Hartree): -387.052369
Internal energy at 298.15 K (Hartree): -387.044575
Enthalpy at 298.15 K (Hartree): -387.043631
Free energy at 298.15 K (Hartree): -387.084869
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -2014.515988042
Atomization energy at 298.15 K (kcal/mol): -2028.2898105921
Atomization enthalpy at 298.15 K (kcal/mol): -2040.14471062
Atomization free energy at 298.15 K (kcal/mol): -1872.2841705931