Molecule SMILES: CNc1cc(ncn1)N
Rotational constants A, B, C (GHz): 3.11292, 1.27722, 0.91135
Dipole moment mu (Debye): 3.7043
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1246.58
Zero-point vibrational energy (Hartree): 0.138681
Internal energy at 0 K (Hartree): -414.262469
Internal energy at 298.15 K (Hartree): -414.253844
Enthalpy at 298.15 K (Hartree): -414.2529
Free energy at 298.15 K (Hartree): -414.296403
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1688.614796329
Atomization energy at 298.15 K (kcal/mol): -1698.311065397
Atomization enthalpy at 298.15 K (kcal/mol): -1707.793981405
Atomization free energy at 298.15 K (kcal/mol): -1573.048346326