Molecule SMILES: OC1COC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.49772, 1.65732, 1.21822
Dipole moment mu (Debye): 3.7355
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 998.1895
Zero-point vibrational energy (Hartree): 0.101277
Internal energy at 0 K (Hartree): -511.001704
Internal energy at 298.15 K (Hartree): -510.993945
Enthalpy at 298.15 K (Hartree): -510.993001
Free energy at 298.15 K (Hartree): -511.034641
Heat capacity at 298.15 K (cal/mol K): 28.138
Atomization energy at 0 K (kcal/mol): -1425.1193746661
Atomization energy at 298.15 K (kcal/mol): -1432.692780787
Atomization enthalpy at 298.15 K (kcal/mol): -1440.39670878
Atomization free energy at 298.15 K (kcal/mol): -1328.883966917