Molecule SMILES: CC(=O)N(C=N)C(=N)N
Rotational constants A, B, C (GHz): 2.20437, 1.63839, 0.96885
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1181.8857
Zero-point vibrational energy (Hartree): 0.135769
Internal energy at 0 K (Hartree): -451.365979
Internal energy at 298.15 K (Hartree): -451.35667
Enthalpy at 298.15 K (Hartree): -451.355726
Free energy at 298.15 K (Hartree): -451.401029
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1616.892400156
Atomization energy at 298.15 K (kcal/mol): -1626.158825559
Atomization enthalpy at 298.15 K (kcal/mol): -1635.641741567
Atomization free energy at 298.15 K (kcal/mol): -1501.770226525