Molecule SMILES: c1cc2cncnn2c1
Rotational constants A, B, C (GHz): 4.12609, 1.74928, 1.22846
Dipole moment mu (Debye): 1.9096
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 926.1067
Zero-point vibrational energy (Hartree): 0.10569
Internal energy at 0 K (Hartree): -395.776163
Internal energy at 298.15 K (Hartree): -395.770311
Enthalpy at 298.15 K (Hartree): -395.769367
Free energy at 298.15 K (Hartree): -395.806256
Heat capacity at 298.15 K (cal/mol K): 23.678
Atomization energy at 0 K (kcal/mol): -1532.742815747
Atomization energy at 298.15 K (kcal/mol): -1541.514136549
Atomization enthalpy at 298.15 K (kcal/mol): -1549.218064542
Atomization free energy at 298.15 K (kcal/mol): -1435.130653252