Molecule SMILES: C1OC2C3C4C(CN34)C12
Rotational constants A, B, C (GHz): 3.71863, 1.72563, 1.49471
Dipole moment mu (Debye): 2.3028
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 905.1679
Zero-point vibrational energy (Hartree): 0.151233
Internal energy at 0 K (Hartree): -401.883327
Internal energy at 298.15 K (Hartree): -401.877116
Enthalpy at 298.15 K (Hartree): -401.876172
Free energy at 298.15 K (Hartree): -401.913745
Heat capacity at 298.15 K (cal/mol K): 25.931
Atomization energy at 0 K (kcal/mol): -1760.1790602341
Atomization energy at 298.15 K (kcal/mol): -1772.2799437901
Atomization enthalpy at 298.15 K (kcal/mol): -1782.355855803
Atomization free energy at 298.15 K (kcal/mol): -1636.389104786