Molecule SMILES: CCC(=O)NC(C)CO
Rotational constants A, B, C (GHz): 3.14715, 0.79459, 0.71914
Dipole moment mu (Debye): 3.894
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1687.7681
Zero-point vibrational energy (Hartree): 0.19212
Internal energy at 0 K (Hartree): -441.526281
Internal energy at 298.15 K (Hartree): -441.515017
Enthalpy at 298.15 K (Hartree): -441.514073
Free energy at 298.15 K (Hartree): -441.564242
Heat capacity at 298.15 K (cal/mol K): 39.466
Atomization energy at 0 K (kcal/mol): -2026.277389229
Atomization energy at 298.15 K (kcal/mol): -2038.761053275
Atomization enthalpy at 298.15 K (kcal/mol): -2051.208949308
Atomization free energy at 298.15 K (kcal/mol): -1880.222786952