Molecule SMILES: NC1C([NH3+])C1(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.78149, 1.24619, 1.15911
Dipole moment mu (Debye): 11.9633
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1120.0098
Zero-point vibrational energy (Hartree): 0.136001
Internal energy at 0 K (Hartree): -492.248184
Internal energy at 298.15 K (Hartree): -492.239639
Enthalpy at 298.15 K (Hartree): -492.238694
Free energy at 298.15 K (Hartree): -492.281401
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1567.174234577
Atomization energy at 298.15 K (kcal/mol): -1576.920076856
Atomization enthalpy at 298.15 K (kcal/mol): -1586.4023653551
Atomization free energy at 298.15 K (kcal/mol): -1451.006003443