Molecule SMILES: CC([NH3+])C1=C([O-])C=NN1
Rotational constants A, B, C (GHz): 2.41613, 0.70261, 0.6313
Dipole moment mu (Debye): 5.2278
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1871.5722
Zero-point vibrational energy (Hartree): 0.14289
Internal energy at 0 K (Hartree): -435.263652
Internal energy at 298.15 K (Hartree): -435.251626
Enthalpy at 298.15 K (Hartree): -435.250681
Free energy at 298.15 K (Hartree): -435.305012
Heat capacity at 298.15 K (cal/mol K): 38.685
Atomization energy at 0 K (kcal/mol): -1701.285458057
Atomization energy at 298.15 K (kcal/mol): -1709.7361217601
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8114062641
Atomization free energy at 298.15 K (kcal/mol): -1583.7454922491