Molecule SMILES: CC1C2CC3OCC3C12
Rotational constants A, B, C (GHz): 2.46486, 1.74241, 1.54065
Dipole moment mu (Debye): 1.6757
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 999.8092
Zero-point vibrational energy (Hartree): 0.1855
Internal energy at 0 K (Hartree): -387.068233
Internal energy at 298.15 K (Hartree): -387.060779
Enthalpy at 298.15 K (Hartree): -387.059835
Free energy at 298.15 K (Hartree): -387.099696
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -2024.4707908181
Atomization energy at 298.15 K (kcal/mol): -2038.4579664281
Atomization enthalpy at 298.15 K (kcal/mol): -2050.312866456
Atomization free energy at 298.15 K (kcal/mol): -1881.5882465361