Molecule SMILES: CC(C)CC1CC2OC12
Rotational constants A, B, C (GHz): 3.63511, 0.89271, 0.7981
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1529.4338
Zero-point vibrational energy (Hartree): 0.204506
Internal energy at 0 K (Hartree): -388.25822
Internal energy at 298.15 K (Hartree): -388.248665
Enthalpy at 298.15 K (Hartree): -388.24772
Free energy at 298.15 K (Hartree): -388.293037
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -2143.3467232871
Atomization energy at 298.15 K (kcal/mol): -2157.7926079761
Atomization enthalpy at 298.15 K (kcal/mol): -2170.832872505
Atomization free energy at 298.15 K (kcal/mol): -1989.1978824191