Molecule SMILES: CC(=O)NC1CC(O)C1
Rotational constants A, B, C (GHz): 4.90014, 0.69867, 0.68049
Dipole moment mu (Debye): 2.7952
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1699.2822
Zero-point vibrational energy (Hartree): 0.169578
Internal energy at 0 K (Hartree): -440.309342
Internal energy at 298.15 K (Hartree): -440.299295
Enthalpy at 298.15 K (Hartree): -440.298351
Free energy at 298.15 K (Hartree): -440.346408
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1890.4888341921
Atomization energy at 298.15 K (kcal/mol): -1901.959071203
Atomization enthalpy at 298.15 K (kcal/mol): -1913.220975226
Atomization free energy at 298.15 K (kcal/mol): -1757.243573132