Molecule SMILES: OCC[NH2+]CCC([O-])=O
Rotational constants A, B, C (GHz): 3.06015, 0.81062, 0.66972
Dipole moment mu (Debye): 6.5867
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1650.7643
Zero-point vibrational energy (Hartree): 0.170472
Internal energy at 0 K (Hartree): -477.446312
Internal energy at 298.15 K (Hartree): -477.436321
Enthalpy at 298.15 K (Hartree): -477.435377
Free energy at 298.15 K (Hartree): -477.482723
Heat capacity at 298.15 K (cal/mol K): 35.27
Atomization energy at 0 K (kcal/mol): -1839.7628891591
Atomization energy at 298.15 K (kcal/mol): -1851.2676391651
Atomization enthalpy at 298.15 K (kcal/mol): -1862.529543188
Atomization free energy at 298.15 K (kcal/mol): -1705.8505860321