Molecule SMILES: CC1=NC(=N)N=CC=C1
Rotational constants A, B, C (GHz): 2.56542, 1.70582, 1.17847
Dipole moment mu (Debye): 5.0507
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1055.1525
Zero-point vibrational energy (Hartree): 0.125445
Internal energy at 0 K (Hartree): -396.949476
Internal energy at 298.15 K (Hartree): -396.941707
Enthalpy at 298.15 K (Hartree): -396.940762
Free energy at 298.15 K (Hartree): -396.981713
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1641.15566315
Atomization energy at 298.15 K (kcal/mol): -1650.501154687
Atomization enthalpy at 298.15 K (kcal/mol): -1659.390447181
Atomization free energy at 298.15 K (kcal/mol): -1531.517918179