Molecule SMILES: CC1(CC1)COC2CC2
Rotational constants A, B, C (GHz): 4.02538, 0.78813, 0.75771
Dipole moment mu (Debye): 0.8829
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1637.6125
Zero-point vibrational energy (Hartree): 0.204095
Internal energy at 0 K (Hartree): -388.256523
Internal energy at 298.15 K (Hartree): -388.246639
Enthalpy at 298.15 K (Hartree): -388.245694
Free energy at 298.15 K (Hartree): -388.292064
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -2142.2818405141
Atomization energy at 298.15 K (kcal/mol): -2156.521274742
Atomization enthalpy at 298.15 K (kcal/mol): -2169.561539271
Atomization free energy at 298.15 K (kcal/mol): -1988.587316162