Molecule SMILES: CC1CC2(C)COC12C
Rotational constants A, B, C (GHz): 2.19032, 1.53717, 1.39043
Dipole moment mu (Debye): 1.6667
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1140.0931
Zero-point vibrational energy (Hartree): 0.20411
Internal energy at 0 K (Hartree): -388.279096
Internal energy at 298.15 K (Hartree): -388.269407
Enthalpy at 298.15 K (Hartree): -388.268462
Free energy at 298.15 K (Hartree): -388.312983
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2156.446601171
Atomization energy at 298.15 K (kcal/mol): -2170.8083996541
Atomization enthalpy at 298.15 K (kcal/mol): -2183.848664183
Atomization free energy at 298.15 K (kcal/mol): -2001.714176933