Molecule SMILES: CC(=O)NC1C(O)C1O
Rotational constants A, B, C (GHz): 2.86574, 1.20238, 1.05193
Dipole moment mu (Debye): 2.9071
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1202.3414
Zero-point vibrational energy (Hartree): 0.146572
Internal energy at 0 K (Hartree): -476.23218
Internal energy at 298.15 K (Hartree): -476.222865
Enthalpy at 298.15 K (Hartree): -476.22192
Free energy at 298.15 K (Hartree): -476.267119
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1705.7357518851
Atomization energy at 298.15 K (kcal/mol): -1715.8875924871
Atomization enthalpy at 298.15 K (kcal/mol): -1725.962876991
Atomization free energy at 298.15 K (kcal/mol): -1584.270717282