Molecule SMILES: Cn1ncc(n1)N
Rotational constants A, B, C (GHz): 7.13247, 2.20447, 1.7057
Dipole moment mu (Debye): 1.318
Isotropic polarizability alpha (Bohr^3): 57.15
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 706.6413
Zero-point vibrational energy (Hartree): 0.104073
Internal energy at 0 K (Hartree): -336.821088
Internal energy at 298.15 K (Hartree): -336.81443
Enthalpy at 298.15 K (Hartree): -336.813486
Free energy at 298.15 K (Hartree): -336.852076
Heat capacity at 298.15 K (cal/mol K): 23.372
Atomization energy at 0 K (kcal/mol): -1219.68296821
Atomization energy at 298.15 K (kcal/mol): -1227.058081487
Atomization enthalpy at 298.15 K (kcal/mol): -1234.170268493
Atomization free energy at 298.15 K (kcal/mol): -1133.893075275