Molecule SMILES: CC1C2CCOCCC12
Rotational constants A, B, C (GHz): 2.589, 1.35621, 1.11168
Dipole moment mu (Debye): 1.2634
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1216.9899
Zero-point vibrational energy (Hartree): 0.208332
Internal energy at 0 K (Hartree): -388.284767
Internal energy at 298.15 K (Hartree): -388.276251
Enthalpy at 298.15 K (Hartree): -388.275307
Free energy at 298.15 K (Hartree): -388.317478
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -2160.00520471
Atomization energy at 298.15 K (kcal/mol): -2175.1030712501
Atomization enthalpy at 298.15 K (kcal/mol): -2188.143963288
Atomization free energy at 298.15 K (kcal/mol): -2004.5348298881