Molecule SMILES: [NH3+]C1CC2(NC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.98181, 1.13505, 0.96931
Dipole moment mu (Debye): 5.576
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1195.0274
Zero-point vibrational energy (Hartree): 0.137666
Internal energy at 0 K (Hartree): -455.135744
Internal energy at 298.15 K (Hartree): -455.127658
Enthalpy at 298.15 K (Hartree): -455.126714
Free energy at 298.15 K (Hartree): -455.168558
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1633.29297538
Atomization energy at 298.15 K (kcal/mol): -1643.3274717991
Atomization enthalpy at 298.15 K (kcal/mol): -1652.8103878071
Atomization free energy at 298.15 K (kcal/mol): -1517.1278817911