Molecule SMILES: CCOC1C2CCCC12
Rotational constants A, B, C (GHz): 2.87092, 1.1031, 1.043
Dipole moment mu (Debye): 0.9247
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1331.7724
Zero-point vibrational energy (Hartree): 0.207046
Internal energy at 0 K (Hartree): -388.287861
Internal energy at 298.15 K (Hartree): -388.278773
Enthalpy at 298.15 K (Hartree): -388.277828
Free energy at 298.15 K (Hartree): -388.32217
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2161.9467175561
Atomization energy at 298.15 K (kcal/mol): -2176.685648948
Atomization enthalpy at 298.15 K (kcal/mol): -2189.725913477
Atomization free energy at 298.15 K (kcal/mol): -2007.479102116