Molecule SMILES: CC(C)(C)NC(=O)CO
Rotational constants A, B, C (GHz): 3.2755, 0.87629, 0.82091
Dipole moment mu (Debye): 4.3171
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1523.5631
Zero-point vibrational energy (Hartree): 0.191232
Internal energy at 0 K (Hartree): -441.52859
Internal energy at 298.15 K (Hartree): -441.517659
Enthalpy at 298.15 K (Hartree): -441.516715
Free energy at 298.15 K (Hartree): -441.564548
Heat capacity at 298.15 K (cal/mol K): 40.225
Atomization energy at 0 K (kcal/mol): -2027.7263075101
Atomization energy at 298.15 K (kcal/mol): -2040.418932053
Atomization enthalpy at 298.15 K (kcal/mol): -2052.866828086
Atomization free energy at 298.15 K (kcal/mol): -1880.414804706