Molecule SMILES: C(C=O)C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 3.99075, 0.78013, 0.69283
Dipole moment mu (Debye): 1.5252
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1562.7952
Zero-point vibrational energy (Hartree): 0.123133
Internal energy at 0 K (Hartree): -471.256409
Internal energy at 298.15 K (Hartree): -471.246935
Enthalpy at 298.15 K (Hartree): -471.245991
Free energy at 298.15 K (Hartree): -471.292251
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1560.407177521
Atomization energy at 298.15 K (kcal/mol): -1568.681511195
Atomization enthalpy at 298.15 K (kcal/mol): -1577.571431198
Atomization free energy at 298.15 K (kcal/mol): -1452.519555151