Molecule SMILES: [NH3+]C1C2NC2C1C([O-])=O
Rotational constants A, B, C (GHz): 2.59491, 1.5966, 1.18661
Dipole moment mu (Debye): 6.6754
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1042.3336
Zero-point vibrational energy (Hartree): 0.138048
Internal energy at 0 K (Hartree): -455.1279
Internal energy at 298.15 K (Hartree): -455.120189
Enthalpy at 298.15 K (Hartree): -455.119245
Free energy at 298.15 K (Hartree): -455.160382
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1628.3707947841
Atomization energy at 298.15 K (kcal/mol): -1638.6406070781
Atomization enthalpy at 298.15 K (kcal/mol): -1648.123523086
Atomization free energy at 298.15 K (kcal/mol): -1511.9973682071