Molecule SMILES: C1C2CC3OCC2CC13
Rotational constants A, B, C (GHz): 2.6465, 2.07993, 1.88874
Dipole moment mu (Debye): 1.4409
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 879.3118
Zero-point vibrational energy (Hartree): 0.189163
Internal energy at 0 K (Hartree): -387.100445
Internal energy at 298.15 K (Hartree): -387.094548
Enthalpy at 298.15 K (Hartree): -387.093604
Free energy at 298.15 K (Hartree): -387.130194
Heat capacity at 298.15 K (cal/mol K): 27.14
Atomization energy at 0 K (kcal/mol): -2044.684110726
Atomization energy at 298.15 K (kcal/mol): -2059.648317849
Atomization enthalpy at 298.15 K (kcal/mol): -2071.503217877
Atomization free energy at 298.15 K (kcal/mol): -1900.7260160181