Molecule SMILES: OCC12COC1C(=O)N2
Rotational constants A, B, C (GHz): 2.90551, 1.34449, 1.06223
Dipole moment mu (Debye): 3.3779
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1112.1952
Zero-point vibrational energy (Hartree): 0.124036
Internal energy at 0 K (Hartree): -474.999297
Internal energy at 298.15 K (Hartree): -474.991114
Enthalpy at 298.15 K (Hartree): -474.99017
Free energy at 298.15 K (Hartree): -475.032517
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1559.9421933521
Atomization energy at 298.15 K (kcal/mol): -1569.027268654
Atomization enthalpy at 298.15 K (kcal/mol): -1577.917188657
Atomization free energy at 298.15 K (kcal/mol): -1450.76943255