Molecule SMILES: [NH3+]C1CNC=C1C([O-])=O
Rotational constants A, B, C (GHz): 2.7216, 1.40859, 0.98687
Dipole moment mu (Debye): 7.4064
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1160.1573
Zero-point vibrational energy (Hartree): 0.138631
Internal energy at 0 K (Hartree): -455.187091
Internal energy at 298.15 K (Hartree): -455.178866
Enthalpy at 298.15 K (Hartree): -455.177922
Free energy at 298.15 K (Hartree): -455.220102
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1665.5136800031
Atomization energy at 298.15 K (kcal/mol): -1675.4609526711
Atomization enthalpy at 298.15 K (kcal/mol): -1684.9438686791
Atomization free energy at 298.15 K (kcal/mol): -1549.4722056871