Molecule SMILES: O=CC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 3.58099, 0.80906, 0.68587
Dipole moment mu (Debye): 2.1749
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1565.0824
Zero-point vibrational energy (Hartree): 0.122766
Internal energy at 0 K (Hartree): -475.029981
Internal energy at 298.15 K (Hartree): -475.020919
Enthalpy at 298.15 K (Hartree): -475.019975
Free energy at 298.15 K (Hartree): -475.065685
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1579.1966795081
Atomization energy at 298.15 K (kcal/mol): -1587.730174399
Atomization enthalpy at 298.15 K (kcal/mol): -1596.620094402
Atomization free energy at 298.15 K (kcal/mol): -1471.582651062