Molecule SMILES: CN=C1NC(=N)N=NO1
Rotational constants A, B, C (GHz): 4.0036, 1.20739, 0.933
Dipole moment mu (Debye): 0.3523
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1186.1374
Zero-point vibrational energy (Hartree): 0.099765
Internal energy at 0 K (Hartree): -466.140695
Internal energy at 298.15 K (Hartree): -466.132164
Enthalpy at 298.15 K (Hartree): -466.131219
Free energy at 298.15 K (Hartree): -466.175567
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1327.26311117
Atomization energy at 298.15 K (kcal/mol): -1334.351452834
Atomization enthalpy at 298.15 K (kcal/mol): -1342.054753318
Atomization free energy at 298.15 K (kcal/mol): -1231.777576676