Molecule SMILES: CC(C)(O)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.40041, 1.35186, 1.06031
Dipole moment mu (Debye): 4.0822
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1202.0463
Zero-point vibrational energy (Hartree): 0.169613
Internal energy at 0 K (Hartree): -477.463719
Internal energy at 298.15 K (Hartree): -477.453847
Enthalpy at 298.15 K (Hartree): -477.452902
Free energy at 298.15 K (Hartree): -477.498065
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -1850.6859383221
Atomization energy at 298.15 K (kcal/mol): -1862.2653618991
Atomization enthalpy at 298.15 K (kcal/mol): -1873.526638413
Atomization free energy at 298.15 K (kcal/mol): -1715.4778291101