Molecule SMILES: Cc1[nH]nc(n1)NC=N
Rotational constants A, B, C (GHz): 5.79747, 0.94596, 0.81739
Dipole moment mu (Debye): 2.5052
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1366.8287
Zero-point vibrational energy (Hartree): 0.126313
Internal energy at 0 K (Hartree): -430.282866
Internal energy at 298.15 K (Hartree): -430.274174
Enthalpy at 298.15 K (Hartree): -430.27323
Free energy at 298.15 K (Hartree): -430.3178
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1552.809926058
Atomization energy at 298.15 K (kcal/mol): -1561.57497177
Atomization enthalpy at 298.15 K (kcal/mol): -1570.464891773
Atomization free energy at 298.15 K (kcal/mol): -1444.248359022