Molecule SMILES: c1(c(nno1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.79676, 1.59894, 1.01896
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1074.4156
Zero-point vibrational energy (Hartree): 0.101854
Internal energy at 0 K (Hartree): -466.174852
Internal energy at 298.15 K (Hartree): -466.166844
Enthalpy at 298.15 K (Hartree): -466.1659
Free energy at 298.15 K (Hartree): -466.20727
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1348.696936083
Atomization energy at 298.15 K (kcal/mol): -1356.113464954
Atomization enthalpy at 298.15 K (kcal/mol): -1363.817392947
Atomization free energy at 298.15 K (kcal/mol): -1251.671494503