Molecule SMILES: C[NH2+]CC1=NNC=C1[O-]
Rotational constants A, B, C (GHz): 3.52569, 1.09678, 0.86372
Dipole moment mu (Debye): 1.2007
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1326.7859
Zero-point vibrational energy (Hartree): 0.150143
Internal energy at 0 K (Hartree): -435.274119
Internal energy at 298.15 K (Hartree): -435.265596
Enthalpy at 298.15 K (Hartree): -435.264652
Free energy at 298.15 K (Hartree): -435.307437
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1707.85359476
Atomization energy at 298.15 K (kcal/mol): -1718.5024224901
Atomization enthalpy at 298.15 K (kcal/mol): -1728.5783345031
Atomization free energy at 298.15 K (kcal/mol): -1585.2672015741