Molecule SMILES: NC1=C([O-])C(C[NH3+])=NO1
Rotational constants A, B, C (GHz): 3.07263, 1.33239, 0.96113
Dipole moment mu (Debye): 2.7049
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1177.8586
Zero-point vibrational energy (Hartree): 0.125765
Internal energy at 0 K (Hartree): -471.188027
Internal energy at 298.15 K (Hartree): -471.179481
Enthalpy at 298.15 K (Hartree): -471.178537
Free energy at 298.15 K (Hartree): -471.221061
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1517.496857083
Atomization energy at 298.15 K (kcal/mol): -1526.353519109
Atomization enthalpy at 298.15 K (kcal/mol): -1535.243439112
Atomization free energy at 298.15 K (kcal/mol): -1407.8471894411