Molecule SMILES: CC1C2COC(C)(C)C12
Rotational constants A, B, C (GHz): 2.43188, 1.56476, 1.34523
Dipole moment mu (Debye): 1.378
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1118.2656
Zero-point vibrational energy (Hartree): 0.205571
Internal energy at 0 K (Hartree): -388.2974
Internal energy at 298.15 K (Hartree): -388.288217
Enthalpy at 298.15 K (Hartree): -388.287273
Free energy at 298.15 K (Hartree): -388.330307
Heat capacity at 298.15 K (cal/mol K): 36.514
Atomization energy at 0 K (kcal/mol): -2167.932525907
Atomization energy at 298.15 K (kcal/mol): -2182.611843944
Atomization enthalpy at 298.15 K (kcal/mol): -2195.652735982
Atomization free energy at 298.15 K (kcal/mol): -2012.585142849