Molecule SMILES: [NH2+]=CNC1=CC(=O)O[CH-]1
Rotational constants A, B, C (GHz): 6.55636, 0.79574, 0.72691
Dipole moment mu (Debye): 14.1106
Isotropic polarizability alpha (Bohr^3): 98.54
HOMO energy (Hartree): -0.133
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.0709
Electronic spatial extent r2 (Bohr^2): 1468.6661
Zero-point vibrational energy (Hartree): 0.111443
Internal energy at 0 K (Hartree): -453.928733
Internal energy at 298.15 K (Hartree): -453.92018
Enthalpy at 298.15 K (Hartree): -453.919236
Free energy at 298.15 K (Hartree): -453.961926
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1503.7343296951
Atomization energy at 298.15 K (kcal/mol): -1511.6986739231
Atomization enthalpy at 298.15 K (kcal/mol): -1519.995597921
Atomization free energy at 298.15 K (kcal/mol): -1401.178023789