Molecule SMILES: N=COC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.30283, 1.36893, 0.96398
Dipole moment mu (Debye): 3.6895
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1207.72
Zero-point vibrational energy (Hartree): 0.124428
Internal energy at 0 K (Hartree): -434.039567
Internal energy at 298.15 K (Hartree): -434.030806
Enthalpy at 298.15 K (Hartree): -434.029862
Free energy at 298.15 K (Hartree): -434.073987
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1561.012723706
Atomization energy at 298.15 K (kcal/mol): -1569.735098806
Atomization enthalpy at 298.15 K (kcal/mol): -1578.625018809
Atomization free energy at 298.15 K (kcal/mol): -1452.48880721