Molecule SMILES: C1OCC2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.15099, 1.96021, 1.62105
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 885.7648
Zero-point vibrational energy (Hartree): 0.163145
Internal energy at 0 K (Hartree): -385.843907
Internal energy at 298.15 K (Hartree): -385.837753
Enthalpy at 298.15 K (Hartree): -385.836809
Free energy at 298.15 K (Hartree): -385.874025
Heat capacity at 298.15 K (cal/mol K): 26.706
Atomization energy at 0 K (kcal/mol): -1884.0468267981
Atomization energy at 298.15 K (kcal/mol): -1897.0726586201
Atomization enthalpy at 298.15 K (kcal/mol): -1907.741566638
Atomization free energy at 298.15 K (kcal/mol): -1753.691244683