Molecule SMILES: COC(C)(C)C1CC1O
Rotational constants A, B, C (GHz): 2.44708, 1.2019, 1.0385
Dipole moment mu (Debye): 1.545
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1309.4483
Zero-point vibrational energy (Hartree): 0.202284
Internal energy at 0 K (Hartree): -425.394529
Internal energy at 298.15 K (Hartree): -425.38367
Enthalpy at 298.15 K (Hartree): -425.382726
Free energy at 298.15 K (Hartree): -425.430584
Heat capacity at 298.15 K (cal/mol K): 40.392
Atomization energy at 0 K (kcal/mol): -2092.205994805
Atomization energy at 298.15 K (kcal/mol): -2105.832980249
Atomization enthalpy at 298.15 K (kcal/mol): -2118.873872287
Atomization free energy at 298.15 K (kcal/mol): -1938.577986407