Molecule SMILES: CC1=NC2CC(=O)C2O1
Rotational constants A, B, C (GHz): 3.33682, 1.37282, 1.16191
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1073.0377
Zero-point vibrational energy (Hartree): 0.123972
Internal energy at 0 K (Hartree): -437.912522
Internal energy at 298.15 K (Hartree): -437.904766
Enthalpy at 298.15 K (Hartree): -437.903822
Free energy at 298.15 K (Hartree): -437.945362
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1642.1659526401
Atomization energy at 298.15 K (kcal/mol): -1651.5196017941
Atomization enthalpy at 298.15 K (kcal/mol): -1660.409521797
Atomization free energy at 298.15 K (kcal/mol): -1533.01076209