Molecule SMILES: c1c(nc(o1)N=CN)N
Rotational constants A, B, C (GHz): 6.9004, 0.84541, 0.75398
Dipole moment mu (Debye): 3.4315
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1436.1696
Zero-point vibrational energy (Hartree): 0.113735
Internal energy at 0 K (Hartree): -450.16516
Internal energy at 298.15 K (Hartree): -450.156536
Enthalpy at 298.15 K (Hartree): -450.155591
Free energy at 298.15 K (Hartree): -450.198681
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1491.219290199
Atomization energy at 298.15 K (kcal/mol): -1499.138453779
Atomization enthalpy at 298.15 K (kcal/mol): -1507.434750268
Atomization free energy at 298.15 K (kcal/mol): -1388.508617079