Molecule SMILES: OC1CN=COC1C#N
Rotational constants A, B, C (GHz): 2.15996, 1.77469, 1.29795
Dipole moment mu (Debye): 4.0094
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 992.6737
Zero-point vibrational energy (Hartree): 0.113393
Internal energy at 0 K (Hartree): -453.953533
Internal energy at 298.15 K (Hartree): -453.945457
Enthalpy at 298.15 K (Hartree): -453.944513
Free energy at 298.15 K (Hartree): -453.98635
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1519.296552895
Atomization energy at 298.15 K (kcal/mol): -1527.560218916
Atomization enthalpy at 298.15 K (kcal/mol): -1535.857142914
Atomization free energy at 298.15 K (kcal/mol): -1416.504303605