Molecule SMILES: COC(C)CC1CCO1
Rotational constants A, B, C (GHz): 3.65371, 0.75405, 0.73406
Dipole moment mu (Debye): 0.9556
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1693.826
Zero-point vibrational energy (Hartree): 0.203982
Internal energy at 0 K (Hartree): -425.40047
Internal energy at 298.15 K (Hartree): -425.389964
Enthalpy at 298.15 K (Hartree): -425.38902
Free energy at 298.15 K (Hartree): -425.437506
Heat capacity at 298.15 K (cal/mol K): 37.064
Atomization energy at 0 K (kcal/mol): -2095.9340257741
Atomization energy at 298.15 K (kcal/mol): -2109.7825218951
Atomization enthalpy at 298.15 K (kcal/mol): -2122.823413933
Atomization free energy at 298.15 K (kcal/mol): -1942.9216037051