Molecule SMILES: c1cnnn2c1ncc2
Rotational constants A, B, C (GHz): 4.13282, 1.79765, 1.25274
Dipole moment mu (Debye): 0.7777
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 896.9801
Zero-point vibrational energy (Hartree): 0.093233
Internal energy at 0 K (Hartree): -411.804759
Internal energy at 298.15 K (Hartree): -411.799047
Enthalpy at 298.15 K (Hartree): -411.798103
Free energy at 298.15 K (Hartree): -411.834757
Heat capacity at 298.15 K (cal/mol K): 22.841
Atomization energy at 0 K (kcal/mol): -1402.082891767
Atomization energy at 298.15 K (kcal/mol): -1410.052883576
Atomization enthalpy at 298.15 K (kcal/mol): -1417.163815564
Atomization free energy at 298.15 K (kcal/mol): -1310.788489884