Molecule SMILES: C1C2CCCCCOC12
Rotational constants A, B, C (GHz): 2.15995, 1.74573, 1.23763
Dipole moment mu (Debye): 0.988
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1128.2711
Zero-point vibrational energy (Hartree): 0.208828
Internal energy at 0 K (Hartree): -388.268375
Internal energy at 298.15 K (Hartree): -388.260137
Enthalpy at 298.15 K (Hartree): -388.259193
Free energy at 298.15 K (Hartree): -388.300651
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -2149.7190771821
Atomization energy at 298.15 K (kcal/mol): -2164.9913912241
Atomization enthalpy at 298.15 K (kcal/mol): -2178.032283262
Atomization free energy at 298.15 K (kcal/mol): -1993.9757359451