Molecule SMILES: [NH3+]C1(CN2CC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.09323, 1.40873, 1.1812
Dipole moment mu (Debye): 5.5125
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1057.8817
Zero-point vibrational energy (Hartree): 0.136879
Internal energy at 0 K (Hartree): -455.121937
Internal energy at 298.15 K (Hartree): -455.113932
Enthalpy at 298.15 K (Hartree): -455.112988
Free energy at 298.15 K (Hartree): -455.154652
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1624.6289586171
Atomization energy at 298.15 K (kcal/mol): -1634.7142832651
Atomization enthalpy at 298.15 K (kcal/mol): -1644.197199273
Atomization free energy at 298.15 K (kcal/mol): -1508.4017416371