Molecule SMILES: CC(C)NC(=O)CO
Rotational constants A, B, C (GHz): 4.62367, 0.94604, 0.93373
Dipole moment mu (Debye): 4.3663
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1336.8833
Zero-point vibrational energy (Hartree): 0.163548
Internal energy at 0 K (Hartree): -402.239413
Internal energy at 298.15 K (Hartree): -402.229622
Enthalpy at 298.15 K (Hartree): -402.228677
Free energy at 298.15 K (Hartree): -402.276137
Heat capacity at 298.15 K (cal/mol K): 34.276
Atomization energy at 0 K (kcal/mol): -1750.455808279
Atomization energy at 298.15 K (kcal/mol): -1761.197507341
Atomization enthalpy at 298.15 K (kcal/mol): -1771.866415359
Atomization free energy at 298.15 K (kcal/mol): -1626.123057546