Molecule SMILES: CCN=c1ncnno1
Rotational constants A, B, C (GHz): 4.39768, 1.08054, 0.92744
Dipole moment mu (Debye): 0.6594
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.119
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 1240.1863
Zero-point vibrational energy (Hartree): 0.110919
Internal energy at 0 K (Hartree): -450.065541
Internal energy at 298.15 K (Hartree): -450.057198
Enthalpy at 298.15 K (Hartree): -450.056254
Free energy at 298.15 K (Hartree): -450.099738
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1428.707471128
Atomization energy at 298.15 K (kcal/mol): -1436.802964737
Atomization enthalpy at 298.15 K (kcal/mol): -1445.0998887351
Atomization free energy at 298.15 K (kcal/mol): -1326.420994092