Molecule SMILES: NC(C([NH3+])C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.83206, 1.17416, 0.87061
Dipole moment mu (Debye): 6.1104
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1273.2458
Zero-point vibrational energy (Hartree): 0.135179
Internal energy at 0 K (Hartree): -455.131574
Internal energy at 298.15 K (Hartree): -455.122029
Enthalpy at 298.15 K (Hartree): -455.121085
Free energy at 298.15 K (Hartree): -455.165935
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -1630.6762628501
Atomization energy at 298.15 K (kcal/mol): -1639.7952236381
Atomization enthalpy at 298.15 K (kcal/mol): -1649.278139646
Atomization free energy at 298.15 K (kcal/mol): -1515.4819256841