Molecule SMILES: NC(=[NH2+])C1=CN=C(O)[N-]1
Rotational constants A, B, C (GHz): 4.21714, 1.10213, 0.87643
Dipole moment mu (Debye): 5.9572
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1237.0079
Zero-point vibrational energy (Hartree): 0.115392
Internal energy at 0 K (Hartree): -450.178621
Internal energy at 298.15 K (Hartree): -450.170607
Enthalpy at 298.15 K (Hartree): -450.169663
Free energy at 298.15 K (Hartree): -450.211026
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1499.666188848
Atomization energy at 298.15 K (kcal/mol): -1507.9681329181
Atomization enthalpy at 298.15 K (kcal/mol): -1516.265056916
Atomization free energy at 298.15 K (kcal/mol): -1396.255215684