Molecule SMILES: NC1(C2C[NH2+]C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.41664, 1.33114, 1.12347
Dipole moment mu (Debye): 12.5643
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1082.1291
Zero-point vibrational energy (Hartree): 0.137736
Internal energy at 0 K (Hartree): -455.080937
Internal energy at 298.15 K (Hartree): -455.073102
Enthalpy at 298.15 K (Hartree): -455.072158
Free energy at 298.15 K (Hartree): -455.113323
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1598.9010896171
Atomization energy at 298.15 K (kcal/mol): -1609.0930907951
Atomization enthalpy at 298.15 K (kcal/mol): -1618.576006803
Atomization free energy at 298.15 K (kcal/mol): -1482.467422176