Molecule SMILES: C[NH2+]CC1=CN[CH-]C1=O
Rotational constants A, B, C (GHz): 3.51889, 1.06704, 0.84865
Dipole moment mu (Debye): 2.8539
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1364.5561
Zero-point vibrational energy (Hartree): 0.161287
Internal energy at 0 K (Hartree): -419.230101
Internal energy at 298.15 K (Hartree): -419.221287
Enthalpy at 298.15 K (Hartree): -419.220343
Free energy at 298.15 K (Hartree): -419.263551
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1828.836074942
Atomization energy at 298.15 K (kcal/mol): -1840.1914778061
Atomization enthalpy at 298.15 K (kcal/mol): -1850.860385824
Atomization free energy at 298.15 K (kcal/mol): -1699.9551389771