Molecule SMILES: CC#CC(=N)OCC#C
Rotational constants A, B, C (GHz): 3.45319, 0.69754, 0.58456
Dipole moment mu (Debye): 1.5503
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1845.8322
Zero-point vibrational energy (Hartree): 0.120427
Internal energy at 0 K (Hartree): -400.682106
Internal energy at 298.15 K (Hartree): -400.671818
Enthalpy at 298.15 K (Hartree): -400.670874
Free energy at 298.15 K (Hartree): -400.720224
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1634.253691659
Atomization energy at 298.15 K (kcal/mol): -1642.019115534
Atomization enthalpy at 298.15 K (kcal/mol): -1650.9090355371
Atomization free energy at 298.15 K (kcal/mol): -1528.666517283