Molecule SMILES: CC[NH2+]C(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.29533, 1.0581, 0.81994
Dipole moment mu (Debye): 4.1044
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1455.3907
Zero-point vibrational energy (Hartree): 0.170436
Internal energy at 0 K (Hartree): -477.45216
Internal energy at 298.15 K (Hartree): -477.442086
Enthalpy at 298.15 K (Hartree): -477.441141
Free energy at 298.15 K (Hartree): -477.488104
Heat capacity at 298.15 K (cal/mol K): 35.847
Atomization energy at 0 K (kcal/mol): -1843.4325617911
Atomization energy at 298.15 K (kcal/mol): -1854.8852285501
Atomization enthalpy at 298.15 K (kcal/mol): -1866.1465050641
Atomization free energy at 298.15 K (kcal/mol): -1709.2272119611