Molecule SMILES: C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 8.34296, 2.73401, 2.06751
Dipole moment mu (Debye): 2.4787
Isotropic polarizability alpha (Bohr^3): 46.25
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 561.2611
Zero-point vibrational energy (Hartree): 0.08593
Internal energy at 0 K (Hartree): -318.647923
Internal energy at 298.15 K (Hartree): -318.641827
Enthalpy at 298.15 K (Hartree): -318.640883
Free energy at 298.15 K (Hartree): -318.67749
Heat capacity at 298.15 K (cal/mol K): 21.711
Atomization energy at 0 K (kcal/mol): -1027.139361668
Atomization energy at 298.15 K (kcal/mol): -1033.089402006
Atomization enthalpy at 298.15 K (kcal/mol): -1039.016224511
Atomization free energy at 298.15 K (kcal/mol): -956.322460982