Molecule SMILES: C1OC11CCC11COC1
Rotational constants A, B, C (GHz): 2.62271, 1.5055, 1.22593
Dipole moment mu (Debye): 2.7153
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1082.1024
Zero-point vibrational energy (Hartree): 0.158889
Internal energy at 0 K (Hartree): -422.966509
Internal energy at 298.15 K (Hartree): -422.958384
Enthalpy at 298.15 K (Hartree): -422.95744
Free energy at 298.15 K (Hartree): -422.999821
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1824.304832453
Atomization energy at 298.15 K (kcal/mol): -1836.0932165271
Atomization enthalpy at 298.15 K (kcal/mol): -1846.762124545
Atomization free energy at 298.15 K (kcal/mol): -1695.6974904121