Molecule SMILES: CC(C([NH3+])CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.83049, 1.00842, 0.7843
Dipole moment mu (Debye): 5.313
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1431.3376
Zero-point vibrational energy (Hartree): 0.170444
Internal energy at 0 K (Hartree): -477.455558
Internal energy at 298.15 K (Hartree): -477.445613
Enthalpy at 298.15 K (Hartree): -477.444669
Free energy at 298.15 K (Hartree): -477.490585
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -1845.5648373731
Atomization energy at 298.15 K (kcal/mol): -1857.098452793
Atomization enthalpy at 298.15 K (kcal/mol): -1868.3603568161
Atomization free energy at 298.15 K (kcal/mol): -1710.7840617901