Molecule SMILES: CC1C2CCC22COC12
Rotational constants A, B, C (GHz): 2.43253, 1.83463, 1.23769
Dipole moment mu (Debye): 1.7729
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1077.5277
Zero-point vibrational energy (Hartree): 0.183493
Internal energy at 0 K (Hartree): -387.041834
Internal energy at 298.15 K (Hartree): -387.033861
Enthalpy at 298.15 K (Hartree): -387.032917
Free energy at 298.15 K (Hartree): -387.07412
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -2007.9051807271
Atomization energy at 298.15 K (kcal/mol): -2021.5666791661
Atomization enthalpy at 298.15 K (kcal/mol): -2033.421579194
Atomization free energy at 298.15 K (kcal/mol): -1865.5390763521