Molecule SMILES: NC1C([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 3.05351, 1.69895, 1.54919
Dipole moment mu (Debye): 5.4323
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 889.9464
Zero-point vibrational energy (Hartree): 0.132279
Internal energy at 0 K (Hartree): -417.067858
Internal energy at 298.15 K (Hartree): -417.060034
Enthalpy at 298.15 K (Hartree): -417.05909
Free energy at 298.15 K (Hartree): -417.099912
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1494.541950354
Atomization energy at 298.15 K (kcal/mol): -1503.851673878
Atomization enthalpy at 298.15 K (kcal/mol): -1512.74222139
Atomization free energy at 298.15 K (kcal/mol): -1387.02706833