Molecule SMILES: CC1C23CCC12COC3
Rotational constants A, B, C (GHz): 2.57995, 1.59658, 1.4495
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1044.6732
Zero-point vibrational energy (Hartree): 0.184546
Internal energy at 0 K (Hartree): -387.057158
Internal energy at 298.15 K (Hartree): -387.049299
Enthalpy at 298.15 K (Hartree): -387.048355
Free energy at 298.15 K (Hartree): -387.088943
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -2017.5211286431
Atomization energy at 298.15 K (kcal/mol): -2031.2541631081
Atomization enthalpy at 298.15 K (kcal/mol): -2043.109063136
Atomization free energy at 298.15 K (kcal/mol): -1874.840642259