Molecule SMILES: CC12CC3C1OCC3C2
Rotational constants A, B, C (GHz): 2.86087, 1.71882, 1.576
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 976.5828
Zero-point vibrational energy (Hartree): 0.185832
Internal energy at 0 K (Hartree): -387.092751
Internal energy at 298.15 K (Hartree): -387.085677
Enthalpy at 298.15 K (Hartree): -387.084733
Free energy at 298.15 K (Hartree): -387.123683
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -2039.8560564801
Atomization energy at 298.15 K (kcal/mol): -2054.08168551
Atomization enthalpy at 298.15 K (kcal/mol): -2065.936585538
Atomization free energy at 298.15 K (kcal/mol): -1896.6403049191