Molecule SMILES: [NH3+]C1CN2CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.483, 1.58302, 1.1313
Dipole moment mu (Debye): 6.3964
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1078.9634
Zero-point vibrational energy (Hartree): 0.137179
Internal energy at 0 K (Hartree): -455.121864
Internal energy at 298.15 K (Hartree): -455.113689
Enthalpy at 298.15 K (Hartree): -455.112745
Free energy at 298.15 K (Hartree): -455.154807
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1624.5831504601
Atomization energy at 298.15 K (kcal/mol): -1634.5617985781
Atomization enthalpy at 298.15 K (kcal/mol): -1644.0447145861
Atomization free energy at 298.15 K (kcal/mol): -1508.4990055321