Molecule SMILES: OCC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.27705, 1.36733, 1.04827
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1259.5722
Zero-point vibrational energy (Hartree): 0.206934
Internal energy at 0 K (Hartree): -388.287416
Internal energy at 298.15 K (Hartree): -388.278129
Enthalpy at 298.15 K (Hartree): -388.277184
Free energy at 298.15 K (Hartree): -388.321781
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -2161.6674760511
Atomization energy at 298.15 K (kcal/mol): -2176.2815331521
Atomization enthalpy at 298.15 K (kcal/mol): -2189.321797681
Atomization free energy at 298.15 K (kcal/mol): -2007.2350011151