Molecule SMILES: COC1CC1(O)C(C)C
Rotational constants A, B, C (GHz): 2.67727, 1.11091, 0.97104
Dipole moment mu (Debye): 1.5727
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1366.968
Zero-point vibrational energy (Hartree): 0.202481
Internal energy at 0 K (Hartree): -425.404476
Internal energy at 298.15 K (Hartree): -425.393723
Enthalpy at 298.15 K (Hartree): -425.392779
Free energy at 298.15 K (Hartree): -425.439829
Heat capacity at 298.15 K (cal/mol K): 40.035
Atomization energy at 0 K (kcal/mol): -2098.447826828
Atomization energy at 298.15 K (kcal/mol): -2112.1413282261
Atomization enthalpy at 298.15 K (kcal/mol): -2125.182220264
Atomization free energy at 298.15 K (kcal/mol): -1944.379307112