Molecule SMILES: C[NH2+]C(CO)CC([O-])=O
Rotational constants A, B, C (GHz): 2.32107, 1.06231, 0.80524
Dipole moment mu (Debye): 7.3962
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1437.7602
Zero-point vibrational energy (Hartree): 0.170194
Internal energy at 0 K (Hartree): -477.44878
Internal energy at 298.15 K (Hartree): -477.438646
Enthalpy at 298.15 K (Hartree): -477.437702
Free energy at 298.15 K (Hartree): -477.484517
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -1841.3115813711
Atomization energy at 298.15 K (kcal/mol): -1852.7265975901
Atomization enthalpy at 298.15 K (kcal/mol): -1863.9885016131
Atomization free energy at 298.15 K (kcal/mol): -1706.976337178