Molecule SMILES: CC1OCC1(C)CCO
Rotational constants A, B, C (GHz): 2.97431, 0.87537, 0.84025
Dipole moment mu (Debye): 2.259
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1518.5362
Zero-point vibrational energy (Hartree): 0.203643
Internal energy at 0 K (Hartree): -425.407726
Internal energy at 298.15 K (Hartree): -425.39714
Enthalpy at 298.15 K (Hartree): -425.396196
Free energy at 298.15 K (Hartree): -425.443586
Heat capacity at 298.15 K (cal/mol K): 38.605
Atomization energy at 0 K (kcal/mol): -2100.4872310781
Atomization energy at 298.15 K (kcal/mol): -2114.2855264791
Atomization enthalpy at 298.15 K (kcal/mol): -2127.326418517
Atomization free energy at 298.15 K (kcal/mol): -1946.7368584251