Molecule SMILES: CC([NH2+]CC=O)C([O-])=O
Rotational constants A, B, C (GHz): 3.63017, 0.73653, 0.63151
Dipole moment mu (Debye): 2.4187
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1677.4894
Zero-point vibrational energy (Hartree): 0.145336
Internal energy at 0 K (Hartree): -476.255953
Internal energy at 298.15 K (Hartree): -476.246002
Enthalpy at 298.15 K (Hartree): -476.245058
Free energy at 298.15 K (Hartree): -476.292431
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1720.6535233421
Atomization energy at 298.15 K (kcal/mol): -1730.40626822
Atomization enthalpy at 298.15 K (kcal/mol): -1740.4821802331
Atomization free energy at 298.15 K (kcal/mol): -1600.1542250901