Molecule SMILES: [NH3+]C1(CC2NC12)C([O-])=O
Rotational constants A, B, C (GHz): 2.99693, 1.42337, 1.19713
Dipole moment mu (Debye): 3.9447
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1050.6943
Zero-point vibrational energy (Hartree): 0.137493
Internal energy at 0 K (Hartree): -455.129587
Internal energy at 298.15 K (Hartree): -455.121733
Enthalpy at 298.15 K (Hartree): -455.120789
Free energy at 298.15 K (Hartree): -455.162037
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1629.4294024671
Atomization energy at 298.15 K (kcal/mol): -1639.6094809741
Atomization enthalpy at 298.15 K (kcal/mol): -1649.0923969821
Atomization free energy at 298.15 K (kcal/mol): -1513.0358956021