Molecule SMILES: CC1(C)CCCC2OC12
Rotational constants A, B, C (GHz): 2.33404, 1.59268, 1.2744
Dipole moment mu (Debye): 1.706
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1134.5881
Zero-point vibrational energy (Hartree): 0.206625
Internal energy at 0 K (Hartree): -388.30199
Internal energy at 298.15 K (Hartree): -388.293135
Enthalpy at 298.15 K (Hartree): -388.292191
Free energy at 298.15 K (Hartree): -388.334797
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -2170.8127922171
Atomization energy at 298.15 K (kcal/mol): -2185.6979332061
Atomization enthalpy at 298.15 K (kcal/mol): -2198.738825244
Atomization free energy at 298.15 K (kcal/mol): -2015.4026582591