Molecule SMILES: NC1=C(O)C(=N)NN=N1
Rotational constants A, B, C (GHz): 2.43369, 1.93452, 1.07871
Dipole moment mu (Debye): 1.0521
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1022.1085
Zero-point vibrational energy (Hartree): 0.102979
Internal energy at 0 K (Hartree): -466.177184
Internal energy at 298.15 K (Hartree): -466.169592
Enthalpy at 298.15 K (Hartree): -466.168648
Free energy at 298.15 K (Hartree): -466.208919
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1350.160287071
Atomization energy at 298.15 K (kcal/mol): -1357.8378596861
Atomization enthalpy at 298.15 K (kcal/mol): -1365.5417876791
Atomization free energy at 298.15 K (kcal/mol): -1252.706256844