Molecule SMILES: C1OC2CCCCCC12
Rotational constants A, B, C (GHz): 2.71223, 1.41518, 1.02705
Dipole moment mu (Debye): 1.9032
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1226.5621
Zero-point vibrational energy (Hartree): 0.209281
Internal energy at 0 K (Hartree): -388.294945
Internal energy at 298.15 K (Hartree): -388.28683
Enthalpy at 298.15 K (Hartree): -388.285885
Free energy at 298.15 K (Hartree): -388.327667
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -2166.391991312
Atomization energy at 298.15 K (kcal/mol): -2181.7414889611
Atomization enthalpy at 298.15 K (kcal/mol): -2194.78175349
Atomization free energy at 298.15 K (kcal/mol): -2010.9285190891