Molecule SMILES: C(=O)(C(=O)NC(=N)N)N
Rotational constants A, B, C (GHz): 3.57945, 1.02211, 0.79676
Dipole moment mu (Debye): 3.5185
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1342.3727
Zero-point vibrational energy (Hartree): 0.113605
Internal energy at 0 K (Hartree): -487.347769
Internal energy at 298.15 K (Hartree): -487.338762
Enthalpy at 298.15 K (Hartree): -487.337817
Free energy at 298.15 K (Hartree): -487.38191
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1469.132228417
Atomization energy at 298.15 K (kcal/mol): -1476.810428541
Atomization enthalpy at 298.15 K (kcal/mol): -1485.10672503
Atomization free energy at 298.15 K (kcal/mol): -1366.554587205