Molecule SMILES: CC1CCOC2(C)CC12
Rotational constants A, B, C (GHz): 2.55326, 1.47332, 1.10327
Dipole moment mu (Debye): 1.2965
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1211.9256
Zero-point vibrational energy (Hartree): 0.206269
Internal energy at 0 K (Hartree): -388.295757
Internal energy at 298.15 K (Hartree): -388.286787
Enthalpy at 298.15 K (Hartree): -388.285843
Free energy at 298.15 K (Hartree): -388.328758
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -2166.90152862
Atomization energy at 298.15 K (kcal/mol): -2181.7145060741
Atomization enthalpy at 298.15 K (kcal/mol): -2194.755398112
Atomization free energy at 298.15 K (kcal/mol): -2011.613131408