Molecule SMILES: CN=C(C#N)OCC#C
Rotational constants A, B, C (GHz): 3.34851, 0.86586, 0.69386
Dipole moment mu (Debye): 3.1338
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1543.5759
Zero-point vibrational energy (Hartree): 0.109407
Internal energy at 0 K (Hartree): -416.772391
Internal energy at 298.15 K (Hartree): -416.762662
Enthalpy at 298.15 K (Hartree): -416.761717
Free energy at 298.15 K (Hartree): -416.807861
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1542.3041703801
Atomization energy at 298.15 K (kcal/mol): -1549.531191533
Atomization enthalpy at 298.15 K (kcal/mol): -1557.827488022
Atomization free energy at 298.15 K (kcal/mol): -1441.432726139