Molecule SMILES: CC(N=COC=O)C#N
Rotational constants A, B, C (GHz): 3.84504, 0.76652, 0.66281
Dipole moment mu (Debye): 3.2262
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1596.1719
Zero-point vibrational energy (Hartree): 0.110047
Internal energy at 0 K (Hartree): -453.975911
Internal energy at 298.15 K (Hartree): -453.966404
Enthalpy at 298.15 K (Hartree): -453.965459
Free energy at 298.15 K (Hartree): -454.011489
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1533.338949297
Atomization energy at 298.15 K (kcal/mol): -1540.704649939
Atomization enthalpy at 298.15 K (kcal/mol): -1549.000946428
Atomization free energy at 298.15 K (kcal/mol): -1432.279252356