Molecule SMILES: CCn1cncc1C
Rotational constants A, B, C (GHz): 3.11737, 1.91797, 1.31391
Dipole moment mu (Debye): 4.115
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 969.0236
Zero-point vibrational energy (Hartree): 0.155161
Internal energy at 0 K (Hartree): -344.033343
Internal energy at 298.15 K (Hartree): -344.025221
Enthalpy at 298.15 K (Hartree): -344.024276
Free energy at 298.15 K (Hartree): -344.066095
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1745.892562831
Atomization energy at 298.15 K (kcal/mol): -1756.793649179
Atomization enthalpy at 298.15 K (kcal/mol): -1766.869561192
Atomization free energy at 298.15 K (kcal/mol): -1625.956767661