Molecule SMILES: C[NH2+]C1C(N)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.06806, 1.41609, 1.09991
Dipole moment mu (Debye): 5.2992
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1193.0143
Zero-point vibrational energy (Hartree): 0.160336
Internal energy at 0 K (Hartree): -456.350143
Internal energy at 298.15 K (Hartree): -456.340953
Enthalpy at 298.15 K (Hartree): -456.340009
Free energy at 298.15 K (Hartree): -456.384233
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1767.4876575571
Atomization energy at 298.15 K (kcal/mol): -1778.6064895281
Atomization enthalpy at 298.15 K (kcal/mol): -1789.2753975461
Atomization free energy at 298.15 K (kcal/mol): -1638.75230368