Molecule SMILES: COCC(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.61821, 0.98761, 0.97124
Dipole moment mu (Debye): 4.6483
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1363.5055
Zero-point vibrational energy (Hartree): 0.169327
Internal energy at 0 K (Hartree): -477.449291
Internal energy at 298.15 K (Hartree): -477.438981
Enthalpy at 298.15 K (Hartree): -477.438037
Free energy at 298.15 K (Hartree): -477.484797
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -1841.6322384701
Atomization energy at 298.15 K (kcal/mol): -1852.9368131051
Atomization enthalpy at 298.15 K (kcal/mol): -1864.198717128
Atomization free energy at 298.15 K (kcal/mol): -1707.152039698