Molecule SMILES: [O-]C(=O)CC[NH2+]CC=O
Rotational constants A, B, C (GHz): 2.51543, 0.45276, 0.42696
Dipole moment mu (Debye): 2.0083
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 2497.4876
Zero-point vibrational energy (Hartree): 0.138279
Internal energy at 0 K (Hartree): -476.252393
Internal energy at 298.15 K (Hartree): -476.2382
Enthalpy at 298.15 K (Hartree): -476.237255
Free energy at 298.15 K (Hartree): -476.302076
Heat capacity at 298.15 K (cal/mol K): 40.737
Atomization energy at 0 K (kcal/mol): -1718.419591302
Atomization energy at 298.15 K (kcal/mol): -1725.5104430021
Atomization enthalpy at 298.15 K (kcal/mol): -1735.585727506
Atomization free energy at 298.15 K (kcal/mol): -1606.206549395