Molecule SMILES: OCC1OC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.51573, 1.34357, 0.97978
Dipole moment mu (Debye): 3.8153
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1179.874
Zero-point vibrational energy (Hartree): 0.124016
Internal energy at 0 K (Hartree): -475.005302
Internal energy at 298.15 K (Hartree): -474.996981
Enthalpy at 298.15 K (Hartree): -474.996037
Free energy at 298.15 K (Hartree): -475.038685
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1563.7103848971
Atomization energy at 298.15 K (kcal/mol): -1572.708863957
Atomization enthalpy at 298.15 K (kcal/mol): -1581.59878396
Atomization free energy at 298.15 K (kcal/mol): -1454.639908062