Molecule SMILES: CN=C1NC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.96392, 1.20946, 0.93202
Dipole moment mu (Debye): 0.5093
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1179.8121
Zero-point vibrational energy (Hartree): 0.101796
Internal energy at 0 K (Hartree): -466.191579
Internal energy at 298.15 K (Hartree): -466.183543
Enthalpy at 298.15 K (Hartree): -466.182599
Free energy at 298.15 K (Hartree): -466.224908
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1359.193279126
Atomization energy at 298.15 K (kcal/mol): -1366.592237745
Atomization enthalpy at 298.15 K (kcal/mol): -1374.296165738
Atomization free energy at 298.15 K (kcal/mol): -1262.739498245