Molecule SMILES: CC#CC(CC=O)C#N
Rotational constants A, B, C (GHz): 2.46879, 0.82157, 0.63496
Dipole moment mu (Debye): 4.098
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1702.661
Zero-point vibrational energy (Hartree): 0.120695
Internal energy at 0 K (Hartree): -400.741315
Internal energy at 298.15 K (Hartree): -400.730883
Enthalpy at 298.15 K (Hartree): -400.729939
Free energy at 298.15 K (Hartree): -400.779903
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1671.4078720401
Atomization energy at 298.15 K (kcal/mol): -1679.0829346191
Atomization enthalpy at 298.15 K (kcal/mol): -1687.972854622
Atomization free energy at 298.15 K (kcal/mol): -1566.1156268941