Molecule SMILES: C[NH2+]CC1=CC(=O)[CH-]N1
Rotational constants A, B, C (GHz): 3.18608, 0.54475, 0.4677
Dipole moment mu (Debye): 6.0816
Isotropic polarizability alpha (Bohr^3): 95.49
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.081
Electronic spatial extent r2 (Bohr^2): 2314.0469
Zero-point vibrational energy (Hartree): 0.155239
Internal energy at 0 K (Hartree): -419.175999
Internal energy at 298.15 K (Hartree): -419.164699
Enthalpy at 298.15 K (Hartree): -419.163755
Free energy at 298.15 K (Hartree): -419.217793
Heat capacity at 298.15 K (cal/mol K): 37.618
Atomization energy at 0 K (kcal/mol): -1794.886583024
Atomization energy at 298.15 K (kcal/mol): -1804.6819985141
Atomization enthalpy at 298.15 K (kcal/mol): -1815.350906532
Atomization free energy at 298.15 K (kcal/mol): -1671.241582155