Molecule SMILES: CC1=CC(C)=NNC1=N
Rotational constants A, B, C (GHz): 3.04552, 1.36661, 0.95436
Dipole moment mu (Debye): 1.8382
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1228.4715
Zero-point vibrational energy (Hartree): 0.148686
Internal energy at 0 K (Hartree): -398.162523
Internal energy at 298.15 K (Hartree): -398.153904
Enthalpy at 298.15 K (Hartree): -398.15296
Free energy at 298.15 K (Hartree): -398.195569
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1774.5019531591
Atomization energy at 298.15 K (kcal/mol): -1785.0911675341
Atomization enthalpy at 298.15 K (kcal/mol): -1795.167079547
Atomization free energy at 298.15 K (kcal/mol): -1652.000901197