Molecule SMILES: CC1=CC=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.058, 1.46336, 1.15124
Dipole moment mu (Debye): 5.358
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1080.4144
Zero-point vibrational energy (Hartree): 0.125589
Internal energy at 0 K (Hartree): -396.946864
Internal energy at 298.15 K (Hartree): -396.939114
Enthalpy at 298.15 K (Hartree): -396.93817
Free energy at 298.15 K (Hartree): -396.979158
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1639.516609642
Atomization energy at 298.15 K (kcal/mol): -1648.8740238501
Atomization enthalpy at 298.15 K (kcal/mol): -1657.763943853
Atomization free energy at 298.15 K (kcal/mol): -1529.914632684