Molecule SMILES: [NH3+]C12CN(C1)C2C([O-])=O
Rotational constants A, B, C (GHz): 2.73282, 1.56511, 1.18482
Dipole moment mu (Debye): 6.7504
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1042.9606
Zero-point vibrational energy (Hartree): 0.137359
Internal energy at 0 K (Hartree): -455.09
Internal energy at 298.15 K (Hartree): -455.082253
Enthalpy at 298.15 K (Hartree): -455.081308
Free energy at 298.15 K (Hartree): -455.122417
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1604.588203684
Atomization energy at 298.15 K (kcal/mol): -1614.8354256541
Atomization enthalpy at 298.15 K (kcal/mol): -1624.317714153
Atomization free energy at 298.15 K (kcal/mol): -1488.1739890221