Molecule SMILES: CC1OC(C1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.87074, 1.20832, 0.91508
Dipole moment mu (Debye): 6.3935
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1263.2572
Zero-point vibrational energy (Hartree): 0.146862
Internal energy at 0 K (Hartree): -476.229913
Internal energy at 298.15 K (Hartree): -476.220673
Enthalpy at 298.15 K (Hartree): -476.219729
Free energy at 298.15 K (Hartree): -476.264474
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1704.3131889821
Atomization energy at 298.15 K (kcal/mol): -1714.5120927591
Atomization enthalpy at 298.15 K (kcal/mol): -1724.588004772
Atomization free energy at 298.15 K (kcal/mol): -1582.610955977