Molecule SMILES: OCC1C2COC(=O)N12
Rotational constants A, B, C (GHz): 2.4484, 1.73069, 1.3179
Dipole moment mu (Debye): 4.8952
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 982.955
Zero-point vibrational energy (Hartree): 0.125631
Internal energy at 0 K (Hartree): -475.02759
Internal energy at 298.15 K (Hartree): -475.019945
Enthalpy at 298.15 K (Hartree): -475.019001
Free energy at 298.15 K (Hartree): -475.060075
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1577.6963054891
Atomization energy at 298.15 K (kcal/mol): -1587.118980633
Atomization enthalpy at 298.15 K (kcal/mol): -1596.008900636
Atomization free energy at 298.15 K (kcal/mol): -1468.062325572