Molecule SMILES: N=COC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.08339, 1.40996, 0.9338
Dipole moment mu (Debye): 3.5849
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1214.4156
Zero-point vibrational energy (Hartree): 0.110991
Internal energy at 0 K (Hartree): -453.912664
Internal energy at 298.15 K (Hartree): -453.903872
Enthalpy at 298.15 K (Hartree): -453.902928
Free energy at 298.15 K (Hartree): -453.947194
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1493.650887574
Atomization energy at 298.15 K (kcal/mol): -1501.465257151
Atomization enthalpy at 298.15 K (kcal/mol): -1509.762181149
Atomization free energy at 298.15 K (kcal/mol): -1391.9335612011