Molecule SMILES: CC#CCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.66622, 0.8525, 0.67133
Dipole moment mu (Debye): 2.7426
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1629.7505
Zero-point vibrational energy (Hartree): 0.120819
Internal energy at 0 K (Hartree): -400.746015
Internal energy at 298.15 K (Hartree): -400.735707
Enthalpy at 298.15 K (Hartree): -400.734763
Free energy at 298.15 K (Hartree): -400.783769
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1674.3571643401
Atomization energy at 298.15 K (kcal/mol): -1682.1100380351
Atomization enthalpy at 298.15 K (kcal/mol): -1690.999958038
Atomization free energy at 298.15 K (kcal/mol): -1568.5415766881