Molecule SMILES: COCCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.83078, 0.77182, 0.6669
Dipole moment mu (Debye): 5.3401
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1665.2356
Zero-point vibrational energy (Hartree): 0.170279
Internal energy at 0 K (Hartree): -477.446256
Internal energy at 298.15 K (Hartree): -477.436118
Enthalpy at 298.15 K (Hartree): -477.435174
Free energy at 298.15 K (Hartree): -477.482263
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1839.7277486551
Atomization energy at 298.15 K (kcal/mol): -1851.1402548381
Atomization enthalpy at 298.15 K (kcal/mol): -1862.402158861
Atomization free energy at 298.15 K (kcal/mol): -1705.5619318921