Molecule SMILES: c1cc2ccnnn2c1
Rotational constants A, B, C (GHz): 4.07686, 1.74984, 1.22434
Dipole moment mu (Debye): 2.8896
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 929.6412
Zero-point vibrational energy (Hartree): 0.104545
Internal energy at 0 K (Hartree): -395.746301
Internal energy at 298.15 K (Hartree): -395.740358
Enthalpy at 298.15 K (Hartree): -395.739414
Free energy at 298.15 K (Hartree): -395.776443
Heat capacity at 298.15 K (cal/mol K): 24.207
Atomization energy at 0 K (kcal/mol): -1514.004141989
Atomization energy at 298.15 K (kcal/mol): -1522.718359472
Atomization enthalpy at 298.15 K (kcal/mol): -1530.422287465
Atomization free energy at 298.15 K (kcal/mol): -1416.422727435