Molecule SMILES: C1C(CN1C=O)CO
Rotational constants A, B, C (GHz): 6.59358, 0.98988, 0.92624
Dipole moment mu (Debye): 4.2563
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1224.0619
Zero-point vibrational energy (Hartree): 0.141864
Internal energy at 0 K (Hartree): -400.999723
Internal energy at 298.15 K (Hartree): -400.991159
Enthalpy at 298.15 K (Hartree): -400.990215
Free energy at 298.15 K (Hartree): -401.034337
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1600.390795983
Atomization energy at 298.15 K (kcal/mol): -1610.1253431
Atomization enthalpy at 298.15 K (kcal/mol): -1619.608886617
Atomization free energy at 298.15 K (kcal/mol): -1488.104963032