Molecule SMILES: C[NH2+]CCC(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.87356, 0.7875, 0.69247
Dipole moment mu (Debye): 6.3764
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1629.0122
Zero-point vibrational energy (Hartree): 0.170924
Internal energy at 0 K (Hartree): -477.453884
Internal energy at 298.15 K (Hartree): -477.444168
Enthalpy at 298.15 K (Hartree): -477.443224
Free energy at 298.15 K (Hartree): -477.489338
Heat capacity at 298.15 K (cal/mol K): 35.097
Atomization energy at 0 K (kcal/mol): -1844.5143873071
Atomization energy at 298.15 K (kcal/mol): -1856.191702288
Atomization enthalpy at 298.15 K (kcal/mol): -1867.4536063111
Atomization free energy at 298.15 K (kcal/mol): -1710.001558067