Molecule SMILES: CC1C2COC11CCC21
Rotational constants A, B, C (GHz): 2.64589, 1.71678, 1.53898
Dipole moment mu (Debye): 1.3992
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1001.126
Zero-point vibrational energy (Hartree): 0.184467
Internal energy at 0 K (Hartree): -387.02471
Internal energy at 298.15 K (Hartree): -387.017301
Enthalpy at 298.15 K (Hartree): -387.016357
Free energy at 298.15 K (Hartree): -387.055948
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1997.1597166111
Atomization energy at 298.15 K (kcal/mol): -2011.175130126
Atomization enthalpy at 298.15 K (kcal/mol): -2023.030030154
Atomization free energy at 298.15 K (kcal/mol): -1854.135982804