Molecule SMILES: CC(C)(CNC=O)CO
Rotational constants A, B, C (GHz): 3.22814, 0.85148, 0.802
Dipole moment mu (Debye): 3.3811
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1513.58
Zero-point vibrational energy (Hartree): 0.191799
Internal energy at 0 K (Hartree): -441.511969
Internal energy at 298.15 K (Hartree): -441.500862
Enthalpy at 298.15 K (Hartree): -441.499918
Free energy at 298.15 K (Hartree): -441.548665
Heat capacity at 298.15 K (cal/mol K): 39.765
Atomization energy at 0 K (kcal/mol): -2017.2964804211
Atomization energy at 298.15 K (kcal/mol): -2029.87866338
Atomization enthalpy at 298.15 K (kcal/mol): -2042.326559413
Atomization free energy at 298.15 K (kcal/mol): -1870.4480792591