Molecule SMILES: O=CC1COC(C=O)=N1
Rotational constants A, B, C (GHz): 4.40987, 0.96506, 0.89314
Dipole moment mu (Debye): 2.7564
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1254.5334
Zero-point vibrational energy (Hartree): 0.099755
Internal energy at 0 K (Hartree): -473.84378
Internal energy at 298.15 K (Hartree): -473.835673
Enthalpy at 298.15 K (Hartree): -473.834729
Free energy at 298.15 K (Hartree): -473.877702
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1462.6964961131
Atomization energy at 298.15 K (kcal/mol): -1470.052156611
Atomization enthalpy at 298.15 K (kcal/mol): -1477.756084604
Atomization free energy at 298.15 K (kcal/mol): -1367.3352084011