Molecule SMILES: [O-]N=C(CNC=[NH2+])C=O
Rotational constants A, B, C (GHz): 3.82726, 0.77152, 0.65788
Dipole moment mu (Debye): 8.4779
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1617.1961
Zero-point vibrational energy (Hartree): 0.122432
Internal energy at 0 K (Hartree): -471.152078
Internal energy at 298.15 K (Hartree): -471.142497
Enthalpy at 298.15 K (Hartree): -471.141553
Free energy at 298.15 K (Hartree): -471.187432
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1494.938536042
Atomization energy at 298.15 K (kcal/mol): -1503.145726253
Atomization enthalpy at 298.15 K (kcal/mol): -1512.035646256
Atomization free energy at 298.15 K (kcal/mol): -1386.74468928