Molecule SMILES: CC1CC2OC(C)C12C
Rotational constants A, B, C (GHz): 1.86391, 1.57451, 1.4884
Dipole moment mu (Debye): 1.7503
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1141.167
Zero-point vibrational energy (Hartree): 0.204573
Internal energy at 0 K (Hartree): -388.268882
Internal energy at 298.15 K (Hartree): -388.259293
Enthalpy at 298.15 K (Hartree): -388.258348
Free energy at 298.15 K (Hartree): -388.302982
Heat capacity at 298.15 K (cal/mol K): 36.761
Atomization energy at 0 K (kcal/mol): -2150.0372242451
Atomization energy at 298.15 K (kcal/mol): -2164.4617736281
Atomization enthalpy at 298.15 K (kcal/mol): -2177.502038157
Atomization free energy at 298.15 K (kcal/mol): -1995.438459424