Molecule SMILES: CC1(C)OCC1C1CC1
Rotational constants A, B, C (GHz): 2.65176, 1.15591, 1.01464
Dipole moment mu (Debye): 1.7734
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1324.1016
Zero-point vibrational energy (Hartree): 0.204421
Internal energy at 0 K (Hartree): -388.269985
Internal energy at 298.15 K (Hartree): -388.260256
Enthalpy at 298.15 K (Hartree): -388.259312
Free energy at 298.15 K (Hartree): -388.304724
Heat capacity at 298.15 K (cal/mol K): 36.915
Atomization energy at 0 K (kcal/mol): -2150.7293666721
Atomization energy at 298.15 K (kcal/mol): -2165.0660647951
Atomization enthalpy at 298.15 K (kcal/mol): -2178.106956833
Atomization free energy at 298.15 K (kcal/mol): -1996.531580102