Molecule SMILES: CC(C=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.70696, 0.92389, 0.87403
Dipole moment mu (Debye): 2.0316
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1431.0748
Zero-point vibrational energy (Hartree): 0.168463
Internal energy at 0 K (Hartree): -440.25772
Internal energy at 298.15 K (Hartree): -440.247363
Enthalpy at 298.15 K (Hartree): -440.246418
Free energy at 298.15 K (Hartree): -440.294451
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -1858.0955645941
Atomization energy at 298.15 K (kcal/mol): -1869.371273815
Atomization enthalpy at 298.15 K (kcal/mol): -1880.632550329
Atomization free energy at 298.15 K (kcal/mol): -1724.640088019