Molecule SMILES: CN=C1NC(=O)NN=C1
Rotational constants A, B, C (GHz): 3.81363, 1.19279, 0.91383
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1211.997
Zero-point vibrational energy (Hartree): 0.114351
Internal energy at 0 K (Hartree): -450.164214
Internal energy at 298.15 K (Hartree): -450.156009
Enthalpy at 298.15 K (Hartree): -450.155065
Free energy at 298.15 K (Hartree): -450.198428
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1490.625666685
Atomization energy at 298.15 K (kcal/mol): -1498.807756536
Atomization enthalpy at 298.15 K (kcal/mol): -1507.104680534
Atomization free energy at 298.15 K (kcal/mol): -1388.349857302