Molecule SMILES: C#CCN=COCC#N
Rotational constants A, B, C (GHz): 2.80699, 0.82922, 0.70312
Dipole moment mu (Debye): 3.239
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1561.0469
Zero-point vibrational energy (Hartree): 0.109713
Internal energy at 0 K (Hartree): -416.763919
Internal energy at 298.15 K (Hartree): -416.754356
Enthalpy at 298.15 K (Hartree): -416.753412
Free energy at 298.15 K (Hartree): -416.800107
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1536.987914132
Atomization energy at 298.15 K (kcal/mol): -1544.319101779
Atomization enthalpy at 298.15 K (kcal/mol): -1552.616025777
Atomization free energy at 298.15 K (kcal/mol): -1436.567021353