Molecule SMILES: C1CN1CC(CO)CO
Rotational constants A, B, C (GHz): 3.03962, 0.81837, 0.71992
Dipole moment mu (Debye): 2.778
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1630.1259
Zero-point vibrational energy (Hartree): 0.193695
Internal energy at 0 K (Hartree): -441.439928
Internal energy at 298.15 K (Hartree): -441.429886
Enthalpy at 298.15 K (Hartree): -441.428942
Free energy at 298.15 K (Hartree): -441.475582
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -1972.0901045521
Atomization energy at 298.15 K (kcal/mol): -1985.340584596
Atomization enthalpy at 298.15 K (kcal/mol): -1997.788480629
Atomization free energy at 298.15 K (kcal/mol): -1824.587839012