Molecule SMILES: [NH3+]CC1NC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.49206, 1.28533, 0.99411
Dipole moment mu (Debye): 6.0722
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1218.7735
Zero-point vibrational energy (Hartree): 0.161543
Internal energy at 0 K (Hartree): -456.351161
Internal energy at 298.15 K (Hartree): -456.342494
Enthalpy at 298.15 K (Hartree): -456.34155
Free energy at 298.15 K (Hartree): -456.384708
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1768.126461719
Atomization energy at 298.15 K (kcal/mol): -1779.5734808971
Atomization enthalpy at 298.15 K (kcal/mol): -1790.242388915
Atomization free energy at 298.15 K (kcal/mol): -1639.0503704551