Molecule SMILES: C(C(=O)N)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.27009, 1.29991, 0.92152
Dipole moment mu (Debye): 2.1636
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1256.8926
Zero-point vibrational energy (Hartree): 0.137212
Internal energy at 0 K (Hartree): -451.365408
Internal energy at 298.15 K (Hartree): -451.356199
Enthalpy at 298.15 K (Hartree): -451.355255
Free energy at 298.15 K (Hartree): -451.400234
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1616.534092517
Atomization energy at 298.15 K (kcal/mol): -1625.86326882
Atomization enthalpy at 298.15 K (kcal/mol): -1635.346184828
Atomization free energy at 298.15 K (kcal/mol): -1501.27135687