Molecule SMILES: COC12C(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.13691, 1.64504, 1.29595
Dipole moment mu (Debye): 4.2635
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1042.3503
Zero-point vibrational energy (Hartree): 0.122628
Internal energy at 0 K (Hartree): -474.984335
Internal energy at 298.15 K (Hartree): -474.975599
Enthalpy at 298.15 K (Hartree): -474.974655
Free energy at 298.15 K (Hartree): -475.017989
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1550.5534036941
Atomization energy at 298.15 K (kcal/mol): -1559.291466519
Atomization enthalpy at 298.15 K (kcal/mol): -1568.181386522
Atomization free energy at 298.15 K (kcal/mol): -1441.652981798