Molecule SMILES: Cn1c2nccn2cn1
Rotational constants A, B, C (GHz): 3.51717, 1.77478, 1.18851
Dipole moment mu (Debye): 1.5146
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 975.8391
Zero-point vibrational energy (Hartree): 0.116033
Internal energy at 0 K (Hartree): -413.015397
Internal energy at 298.15 K (Hartree): -413.008241
Enthalpy at 298.15 K (Hartree): -413.007297
Free energy at 298.15 K (Hartree): -413.048038
Heat capacity at 298.15 K (cal/mol K): 26.299
Atomization energy at 0 K (kcal/mol): -1533.917512595
Atomization energy at 298.15 K (kcal/mol): -1542.758486896
Atomization enthalpy at 298.15 K (kcal/mol): -1551.055410894
Atomization free energy at 298.15 K (kcal/mol): -1430.910655227