Molecule SMILES: CC1=CNC(=[NH2+])C=C1[O-]
Rotational constants A, B, C (GHz): 3.19343, 1.3287, 0.94536
Dipole moment mu (Debye): 6.5951
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1205.6637
Zero-point vibrational energy (Hartree): 0.137709
Internal energy at 0 K (Hartree): -418.076794
Internal energy at 298.15 K (Hartree): -418.068293
Enthalpy at 298.15 K (Hartree): -418.067348
Free energy at 298.15 K (Hartree): -418.10955
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1732.977172593
Atomization energy at 298.15 K (kcal/mol): -1742.751880286
Atomization enthalpy at 298.15 K (kcal/mol): -1752.234168785
Atomization free energy at 298.15 K (kcal/mol): -1617.031707154