Molecule SMILES: NC1C(O)C(=N)NC1=N
Rotational constants A, B, C (GHz): 2.43322, 1.631, 1.10018
Dipole moment mu (Debye): 3.2901
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1089.8118
Zero-point vibrational energy (Hartree): 0.138353
Internal energy at 0 K (Hartree): -451.3424
Internal energy at 298.15 K (Hartree): -451.333867
Enthalpy at 298.15 K (Hartree): -451.332923
Free energy at 298.15 K (Hartree): -451.375459
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1602.096365445
Atomization energy at 298.15 K (kcal/mol): -1611.849737832
Atomization enthalpy at 298.15 K (kcal/mol): -1621.33265384
Atomization free energy at 298.15 K (kcal/mol): -1485.724821395