Molecule SMILES: CC(=N)OC(C#C)C#N
Rotational constants A, B, C (GHz): 2.35529, 1.16817, 0.89842
Dipole moment mu (Debye): 4.3642
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1306.6842
Zero-point vibrational energy (Hartree): 0.109442
Internal energy at 0 K (Hartree): -416.780902
Internal energy at 298.15 K (Hartree): -416.771275
Enthalpy at 298.15 K (Hartree): -416.770331
Free energy at 298.15 K (Hartree): -416.816568
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1547.6448994791
Atomization energy at 298.15 K (kcal/mol): -1554.93592655
Atomization enthalpy at 298.15 K (kcal/mol): -1563.232850548
Atomization free energy at 298.15 K (kcal/mol): -1446.896447002