Molecule SMILES: [O-]C(=O)C1CC(=[NH2+])N1
Rotational constants A, B, C (GHz): 5.00121, 1.35892, 1.17951
Dipole moment mu (Debye): 6.1302
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 977.5843
Zero-point vibrational energy (Hartree): 0.107739
Internal energy at 0 K (Hartree): -415.886774
Internal energy at 298.15 K (Hartree): -415.879238
Enthalpy at 298.15 K (Hartree): -415.878294
Free energy at 298.15 K (Hartree): -415.919076
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1381.2527305121
Atomization energy at 298.15 K (kcal/mol): -1388.96607114
Atomization enthalpy at 298.15 K (kcal/mol): -1396.670626642
Atomization free energy at 298.15 K (kcal/mol): -1287.264432492