Molecule SMILES: C(=N)(C(=O)NC(=N)N)N
Rotational constants A, B, C (GHz): 3.55852, 1.02631, 0.79832
Dipole moment mu (Debye): 4.5867
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1359.1866
Zero-point vibrational energy (Hartree): 0.125354
Internal energy at 0 K (Hartree): -467.44612
Internal energy at 298.15 K (Hartree): -467.436752
Enthalpy at 298.15 K (Hartree): -467.435807
Free energy at 298.15 K (Hartree): -467.480722
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1518.577427581
Atomization energy at 298.15 K (kcal/mol): -1526.9176497
Atomization enthalpy at 298.15 K (kcal/mol): -1535.806942194
Atomization free energy at 298.15 K (kcal/mol): -1409.551503885