Molecule SMILES: c1c-2cnc[nH]c2cn1
Rotational constants A, B, C (GHz): 4.10858, 1.65862, 1.18161
Dipole moment mu (Debye): 4.1994
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1327
Electronic spatial extent r2 (Bohr^2): 949.5469
Zero-point vibrational energy (Hartree): 0.106207
Internal energy at 0 K (Hartree): -395.781214
Internal energy at 298.15 K (Hartree): -395.775265
Enthalpy at 298.15 K (Hartree): -395.774321
Free energy at 298.15 K (Hartree): -395.811404
Heat capacity at 298.15 K (cal/mol K): 24.002
Atomization energy at 0 K (kcal/mol): -1535.912363706
Atomization energy at 298.15 K (kcal/mol): -1544.622816135
Atomization enthalpy at 298.15 K (kcal/mol): -1552.326744128
Atomization free energy at 298.15 K (kcal/mol): -1438.361069584