Molecule SMILES: NC(=[NH2+])C(=N[O-])C1CN1
Rotational constants A, B, C (GHz): 2.68984, 1.29092, 0.93415
Dipole moment mu (Debye): 6.869
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1318
Electronic spatial extent r2 (Bohr^2): 1228.9012
Zero-point vibrational energy (Hartree): 0.136242
Internal energy at 0 K (Hartree): -451.249106
Internal energy at 298.15 K (Hartree): -451.240078
Enthalpy at 298.15 K (Hartree): -451.239134
Free energy at 298.15 K (Hartree): -451.282846
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -1543.553540799
Atomization energy at 298.15 K (kcal/mol): -1552.996296231
Atomization enthalpy at 298.15 K (kcal/mol): -1562.479212239
Atomization free energy at 298.15 K (kcal/mol): -1427.609330378