Molecule SMILES: O=C1CC(CC#N)C=C1
Rotational constants A, B, C (GHz): 5.22199, 0.86985, 0.77885
Dipole moment mu (Debye): 1.2821
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1380.7543
Zero-point vibrational energy (Hartree): 0.124921
Internal energy at 0 K (Hartree): -400.801487
Internal energy at 298.15 K (Hartree): -400.793375
Enthalpy at 298.15 K (Hartree): -400.792431
Free energy at 298.15 K (Hartree): -400.835218
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1709.1663435881
Atomization energy at 298.15 K (kcal/mol): -1718.2972270471
Atomization enthalpy at 298.15 K (kcal/mol): -1727.18714705
Atomization free energy at 298.15 K (kcal/mol): -1600.826287229