Molecule SMILES: Cc1c(con1)C(=N)N
Rotational constants A, B, C (GHz): 2.67394, 1.49682, 0.97875
Dipole moment mu (Debye): 4.4195
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1152.6204
Zero-point vibrational energy (Hartree): 0.125154
Internal energy at 0 K (Hartree): -434.077517
Internal energy at 298.15 K (Hartree): -434.069165
Enthalpy at 298.15 K (Hartree): -434.06822
Free energy at 298.15 K (Hartree): -434.110744
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1584.826690256
Atomization energy at 298.15 K (kcal/mol): -1593.805716537
Atomization enthalpy at 298.15 K (kcal/mol): -1602.695009031
Atomization free energy at 298.15 K (kcal/mol): -1475.554155523