Molecule SMILES: NC1(CC[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.45737, 1.5461, 1.26009
Dipole moment mu (Debye): 4.7679
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1064.7548
Zero-point vibrational energy (Hartree): 0.162094
Internal energy at 0 K (Hartree): -456.380496
Internal energy at 298.15 K (Hartree): -456.371988
Enthalpy at 298.15 K (Hartree): -456.371044
Free energy at 298.15 K (Hartree): -456.413758
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1786.534438234
Atomization energy at 298.15 K (kcal/mol): -1798.0812313431
Atomization enthalpy at 298.15 K (kcal/mol): -1808.750139361
Atomization free energy at 298.15 K (kcal/mol): -1657.279506905