Molecule SMILES: c1cncnc1N
Rotational constants A, B, C (GHz): 6.14402, 2.75995, 1.90595
Dipole moment mu (Debye): 3.6179
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 622.7457
Zero-point vibrational energy (Hartree): 0.093894
Internal energy at 0 K (Hartree): -319.62156
Internal energy at 298.15 K (Hartree): -319.616041
Enthalpy at 298.15 K (Hartree): -319.615097
Free energy at 298.15 K (Hartree): -319.650559
Heat capacity at 298.15 K (cal/mol K): 21.044
Atomization energy at 0 K (kcal/mol): -1243.424143716
Atomization energy at 298.15 K (kcal/mol): -1250.626064509
Atomization enthalpy at 298.15 K (kcal/mol): -1257.14525551
Atomization free energy at 298.15 K (kcal/mol): -1163.379723185