Molecule SMILES: CN=C(C(=O)C(=N)N)N
Rotational constants A, B, C (GHz): 3.39154, 1.06897, 0.83092
Dipole moment mu (Debye): 3.8092
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1360.8652
Zero-point vibrational energy (Hartree): 0.134686
Internal energy at 0 K (Hartree): -451.346644
Internal energy at 298.15 K (Hartree): -451.336756
Enthalpy at 298.15 K (Hartree): -451.335811
Free energy at 298.15 K (Hartree): -451.382087
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -1604.759513641
Atomization energy at 298.15 K (kcal/mol): -1613.662611333
Atomization enthalpy at 298.15 K (kcal/mol): -1623.144899832
Atomization free energy at 298.15 K (kcal/mol): -1489.883951047