Molecule SMILES: CC(C)NC(=O)CCO
Rotational constants A, B, C (GHz): 4.07855, 0.61936, 0.61266
Dipole moment mu (Debye): 2.1627
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1945.4176
Zero-point vibrational energy (Hartree): 0.191617
Internal energy at 0 K (Hartree): -441.524114
Internal energy at 298.15 K (Hartree): -441.512635
Enthalpy at 298.15 K (Hartree): -441.51169
Free energy at 298.15 K (Hartree): -441.563394
Heat capacity at 298.15 K (cal/mol K): 39.767
Atomization energy at 0 K (kcal/mol): -2024.917577226
Atomization energy at 298.15 K (kcal/mol): -2037.266326837
Atomization enthalpy at 298.15 K (kcal/mol): -2049.713595361
Atomization free energy at 298.15 K (kcal/mol): -1879.69065932