Molecule SMILES: OC12CC1N(C=N)C2=O
Rotational constants A, B, C (GHz): 3.31547, 1.32698, 1.04775
Dipole moment mu (Debye): 4.8878
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1108.9319
Zero-point vibrational energy (Hartree): 0.111531
Internal energy at 0 K (Hartree): -453.920939
Internal energy at 298.15 K (Hartree): -453.912627
Enthalpy at 298.15 K (Hartree): -453.911683
Free energy at 298.15 K (Hartree): -453.954089
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1498.843524549
Atomization energy at 298.15 K (kcal/mol): -1506.959098446
Atomization enthalpy at 298.15 K (kcal/mol): -1515.256022444
Atomization free energy at 298.15 K (kcal/mol): -1396.260235756