Molecule SMILES: CC1CCCC11COC1
Rotational constants A, B, C (GHz): 2.57939, 1.38268, 1.18261
Dipole moment mu (Debye): 2.0161
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1180.4405
Zero-point vibrational energy (Hartree): 0.207156
Internal energy at 0 K (Hartree): -388.287007
Internal energy at 298.15 K (Hartree): -388.278018
Enthalpy at 298.15 K (Hartree): -388.277074
Free energy at 298.15 K (Hartree): -388.321275
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -2161.4108248701
Atomization energy at 298.15 K (kcal/mol): -2176.2118796531
Atomization enthalpy at 298.15 K (kcal/mol): -2189.252771691
Atomization free energy at 298.15 K (kcal/mol): -2006.9174815611