Molecule SMILES: COC=NCC#CC#N
Rotational constants A, B, C (GHz): 2.65663, 0.72063, 0.5709
Dipole moment mu (Debye): 2.7432
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1813.8665
Zero-point vibrational energy (Hartree): 0.110554
Internal energy at 0 K (Hartree): -416.780812
Internal energy at 298.15 K (Hartree): -416.770974
Enthalpy at 298.15 K (Hartree): -416.77003
Free energy at 298.15 K (Hartree): -416.817472
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1547.5884236691
Atomization energy at 298.15 K (kcal/mol): -1554.7470463411
Atomization enthalpy at 298.15 K (kcal/mol): -1563.043970339
Atomization free energy at 298.15 K (kcal/mol): -1447.463715138