Molecule SMILES: CC1NC1C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.01039, 1.07192, 0.84778
Dipole moment mu (Debye): 5.4118
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1358.0228
Zero-point vibrational energy (Hartree): 0.159413
Internal energy at 0 K (Hartree): -456.349564
Internal energy at 298.15 K (Hartree): -456.34007
Enthalpy at 298.15 K (Hartree): -456.339125
Free energy at 298.15 K (Hartree): -456.384547
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -1767.124329846
Atomization energy at 298.15 K (kcal/mol): -1778.0523990811
Atomization enthalpy at 298.15 K (kcal/mol): -1788.72067959
Atomization free energy at 298.15 K (kcal/mol): -1638.949341506