Molecule SMILES: [NH3+]C12CC1(NC2)C([O-])=O
Rotational constants A, B, C (GHz): 2.49958, 1.62545, 1.2198
Dipole moment mu (Debye): 5.9626
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1038.2185
Zero-point vibrational energy (Hartree): 0.137306
Internal energy at 0 K (Hartree): -455.127312
Internal energy at 298.15 K (Hartree): -455.11926
Enthalpy at 298.15 K (Hartree): -455.118316
Free energy at 298.15 K (Hartree): -455.159778
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1628.0018194921
Atomization energy at 298.15 K (kcal/mol): -1638.0576512171
Atomization enthalpy at 298.15 K (kcal/mol): -1647.5405672251
Atomization free energy at 298.15 K (kcal/mol): -1511.6183527711