Molecule SMILES: CC(=O)CC(O)C1CN1
Rotational constants A, B, C (GHz): 4.22198, 0.8333, 0.75095
Dipole moment mu (Debye): 3.2774
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1543.9054
Zero-point vibrational energy (Hartree): 0.169479
Internal energy at 0 K (Hartree): -440.280322
Internal energy at 298.15 K (Hartree): -440.270604
Enthalpy at 298.15 K (Hartree): -440.26966
Free energy at 298.15 K (Hartree): -440.315722
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1872.2785230121
Atomization energy at 298.15 K (kcal/mol): -1883.9552104841
Atomization enthalpy at 298.15 K (kcal/mol): -1895.217114507
Atomization free energy at 298.15 K (kcal/mol): -1737.987831958