Molecule SMILES: C(C#CC#N)O
Rotational constants A, B, C (GHz): 28.35195, 1.3265, 1.27733
Dipole moment mu (Debye): 5.7112
Isotropic polarizability alpha (Bohr^3): 52.46
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 831.3517
Zero-point vibrational energy (Hartree): 0.060584
Internal energy at 0 K (Hartree): -284.062954
Internal energy at 298.15 K (Hartree): -284.056563
Enthalpy at 298.15 K (Hartree): -284.055619
Free energy at 298.15 K (Hartree): -284.092997
Heat capacity at 298.15 K (cal/mol K): 20.574
Atomization energy at 0 K (kcal/mol): -957.959631963
Atomization energy at 298.15 K (kcal/mol): -961.948706676
Atomization enthalpy at 298.15 K (kcal/mol): -966.689537171
Atomization free energy at 298.15 K (kcal/mol): -901.428601171