Molecule SMILES: N=COC1=COC(=O)N1
Rotational constants A, B, C (GHz): 6.64072, 0.85633, 0.77221
Dipole moment mu (Debye): 3.8206
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1359.0521
Zero-point vibrational energy (Hartree): 0.089088
Internal energy at 0 K (Hartree): -489.91746
Internal energy at 298.15 K (Hartree): -489.909616
Enthalpy at 298.15 K (Hartree): -489.908672
Free energy at 298.15 K (Hartree): -489.950762
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1360.3271878891
Atomization energy at 298.15 K (kcal/mol): -1366.9587030011
Atomization enthalpy at 298.15 K (kcal/mol): -1374.0696349891
Atomization free energy at 298.15 K (kcal/mol): -1270.954218564