Molecule SMILES: CNC(=O)CC(C)CO
Rotational constants A, B, C (GHz): 4.31893, 0.65808, 0.65334
Dipole moment mu (Debye): 3.1221
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1818.4186
Zero-point vibrational energy (Hartree): 0.192133
Internal energy at 0 K (Hartree): -441.52027
Internal energy at 298.15 K (Hartree): -441.508896
Enthalpy at 298.15 K (Hartree): -441.507952
Free energy at 298.15 K (Hartree): -441.558274
Heat capacity at 298.15 K (cal/mol K): 39.512
Atomization energy at 0 K (kcal/mol): -2022.50543263
Atomization energy at 298.15 K (kcal/mol): -2034.920070686
Atomization enthalpy at 298.15 K (kcal/mol): -2047.367966719
Atomization free energy at 298.15 K (kcal/mol): -1876.47781324