Molecule SMILES: C[NH2+]CC(O)CC([O-])=O
Rotational constants A, B, C (GHz): 3.0321, 0.84802, 0.76045
Dipole moment mu (Debye): 7.1359
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1543.6486
Zero-point vibrational energy (Hartree): 0.170868
Internal energy at 0 K (Hartree): -477.449192
Internal energy at 298.15 K (Hartree): -477.439344
Enthalpy at 298.15 K (Hartree): -477.4384
Free energy at 298.15 K (Hartree): -477.484866
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -1841.5701150791
Atomization energy at 298.15 K (kcal/mol): -1853.1645988721
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4265028951
Atomization free energy at 298.15 K (kcal/mol): -1707.1953378191