Molecule SMILES: OC1C2OC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.31671, 1.63264, 1.20269
Dipole moment mu (Debye): 4.4246
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 994.8997
Zero-point vibrational energy (Hartree): 0.076698
Internal energy at 0 K (Hartree): -472.61524
Internal energy at 298.15 K (Hartree): -472.607804
Enthalpy at 298.15 K (Hartree): -472.606859
Free energy at 298.15 K (Hartree): -472.647399
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1319.6282091671
Atomization energy at 298.15 K (kcal/mol): -1325.627822716
Atomization enthalpy at 298.15 K (kcal/mol): -1332.14513119
Atomization free energy at 298.15 K (kcal/mol): -1236.53158486