Molecule SMILES: [NH3+]C1C(NC1=O)C([O-])=O
Rotational constants A, B, C (GHz): 2.78427, 1.23258, 0.92165
Dipole moment mu (Debye): 3.6559
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1198.8778
Zero-point vibrational energy (Hartree): 0.112639
Internal energy at 0 K (Hartree): -491.122658
Internal energy at 298.15 K (Hartree): -491.113856
Enthalpy at 298.15 K (Hartree): -491.112912
Free energy at 298.15 K (Hartree): -491.157075
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1488.7481597571
Atomization energy at 298.15 K (kcal/mol): -1496.555626735
Atomization enthalpy at 298.15 K (kcal/mol): -1504.8525507331
Atomization free energy at 298.15 K (kcal/mol): -1386.703901195