Molecule SMILES: NC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 3.1854, 1.81035, 1.47426
Dipole moment mu (Debye): 4.3459
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 884.048
Zero-point vibrational energy (Hartree): 0.132535
Internal energy at 0 K (Hartree): -417.065068
Internal energy at 298.15 K (Hartree): -417.05745
Enthalpy at 298.15 K (Hartree): -417.056506
Free energy at 298.15 K (Hartree): -417.097471
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1492.791200244
Atomization energy at 298.15 K (kcal/mol): -1502.2301906221
Atomization enthalpy at 298.15 K (kcal/mol): -1511.120738134
Atomization free energy at 298.15 K (kcal/mol): -1385.495318861