Molecule SMILES: Cn1ncc(n1)NC=N
Rotational constants A, B, C (GHz): 5.63007, 0.97436, 0.83499
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1335.0887
Zero-point vibrational energy (Hartree): 0.126638
Internal energy at 0 K (Hartree): -430.257481
Internal energy at 298.15 K (Hartree): -430.249009
Enthalpy at 298.15 K (Hartree): -430.248065
Free energy at 298.15 K (Hartree): -430.291904
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1536.880610093
Atomization energy at 298.15 K (kcal/mol): -1545.783707785
Atomization enthalpy at 298.15 K (kcal/mol): -1554.673627788
Atomization free energy at 298.15 K (kcal/mol): -1427.998385958