Molecule SMILES: OC1C2COC(=O)C1N2
Rotational constants A, B, C (GHz): 2.39238, 1.74979, 1.63374
Dipole moment mu (Debye): 5.1292
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 913.9844
Zero-point vibrational energy (Hartree): 0.126252
Internal energy at 0 K (Hartree): -475.0225
Internal energy at 298.15 K (Hartree): -475.015175
Enthalpy at 298.15 K (Hartree): -475.014231
Free energy at 298.15 K (Hartree): -475.054206
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1574.5022846791
Atomization energy at 298.15 K (kcal/mol): -1584.125762703
Atomization enthalpy at 298.15 K (kcal/mol): -1593.015682706
Atomization free energy at 298.15 K (kcal/mol): -1464.3794752511