Molecule SMILES: COC1(C)CC(C)CO1
Rotational constants A, B, C (GHz): 2.87719, 1.12212, 1.0692
Dipole moment mu (Debye): 0.6336
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1315.4204
Zero-point vibrational energy (Hartree): 0.204569
Internal energy at 0 K (Hartree): -425.444221
Internal energy at 298.15 K (Hartree): -425.434235
Enthalpy at 298.15 K (Hartree): -425.433291
Free energy at 298.15 K (Hartree): -425.479154
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -2123.3881720331
Atomization energy at 298.15 K (kcal/mol): -2137.562972834
Atomization enthalpy at 298.15 K (kcal/mol): -2150.603864872
Atomization free energy at 298.15 K (kcal/mol): -1969.0560985371