Molecule SMILES: c1cn2ccnc2cn1
Rotational constants A, B, C (GHz): 4.14736, 1.7387, 1.2251
Dipole moment mu (Debye): 3.5894
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 926.6527
Zero-point vibrational energy (Hartree): 0.106054
Internal energy at 0 K (Hartree): -395.801744
Internal energy at 298.15 K (Hartree): -395.795955
Enthalpy at 298.15 K (Hartree): -395.795011
Free energy at 298.15 K (Hartree): -395.831783
Heat capacity at 298.15 K (cal/mol K): 23.442
Atomization energy at 0 K (kcal/mol): -1548.795123476
Atomization energy at 298.15 K (kcal/mol): -1557.605977345
Atomization enthalpy at 298.15 K (kcal/mol): -1565.309905338
Atomization free energy at 298.15 K (kcal/mol): -1451.149075495