Molecule SMILES: CC1=NC(=N)ON=C1N
Rotational constants A, B, C (GHz): 3.04591, 1.48993, 1.00926
Dipole moment mu (Debye): 5.4813
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1116.2176
Zero-point vibrational energy (Hartree): 0.112393
Internal energy at 0 K (Hartree): -450.109259
Internal energy at 298.15 K (Hartree): -450.101041
Enthalpy at 298.15 K (Hartree): -450.100097
Free energy at 298.15 K (Hartree): -450.142594
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1456.14090959
Atomization energy at 298.15 K (kcal/mol): -1464.314841824
Atomization enthalpy at 298.15 K (kcal/mol): -1472.611765822
Atomization free energy at 298.15 K (kcal/mol): -1353.313519796