Molecule SMILES: CC1C2OCC3(CC3)C12
Rotational constants A, B, C (GHz): 2.58012, 1.57104, 1.31349
Dipole moment mu (Debye): 1.4113
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1082.0894
Zero-point vibrational energy (Hartree): 0.183186
Internal energy at 0 K (Hartree): -387.062468
Internal energy at 298.15 K (Hartree): -387.054127
Enthalpy at 298.15 K (Hartree): -387.053183
Free energy at 298.15 K (Hartree): -387.095252
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -2020.8532014331
Atomization energy at 298.15 K (kcal/mol): -2034.28377656
Atomization enthalpy at 298.15 K (kcal/mol): -2046.138676588
Atomization free energy at 298.15 K (kcal/mol): -1878.79959654