Molecule SMILES: [NH3+]C1CC2NC12C([O-])=O
Rotational constants A, B, C (GHz): 2.57106, 1.55684, 1.13895
Dipole moment mu (Debye): 4.5359
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1073.8405
Zero-point vibrational energy (Hartree): 0.137665
Internal energy at 0 K (Hartree): -455.130093
Internal energy at 298.15 K (Hartree): -455.121953
Enthalpy at 298.15 K (Hartree): -455.121009
Free energy at 298.15 K (Hartree): -455.163083
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1629.746922021
Atomization energy at 298.15 K (kcal/mol): -1639.7475329541
Atomization enthalpy at 298.15 K (kcal/mol): -1649.2304489621
Atomization free energy at 298.15 K (kcal/mol): -1513.692270016