Molecule SMILES: Cn1c2cn[nH]c2cn1
Rotational constants A, B, C (GHz): 3.56684, 1.63963, 1.13132
Dipole moment mu (Debye): 0.3669
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1008.9426
Zero-point vibrational energy (Hartree): 0.116565
Internal energy at 0 K (Hartree): -412.994124
Internal energy at 298.15 K (Hartree): -412.986912
Enthalpy at 298.15 K (Hartree): -412.985968
Free energy at 298.15 K (Hartree): -413.02631
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1520.568513638
Atomization energy at 298.15 K (kcal/mol): -1529.3743474351
Atomization enthalpy at 298.15 K (kcal/mol): -1537.671271433
Atomization free energy at 298.15 K (kcal/mol): -1417.276139675