Molecule SMILES: CC#CC(O)CCC#N
Rotational constants A, B, C (GHz): 3.67599, 0.60611, 0.5389
Dipole moment mu (Debye): 4.7216
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1996.2756
Zero-point vibrational energy (Hartree): 0.144912
Internal energy at 0 K (Hartree): -401.940585
Internal energy at 298.15 K (Hartree): -401.929794
Enthalpy at 298.15 K (Hartree): -401.928849
Free energy at 298.15 K (Hartree): -401.9789
Heat capacity at 298.15 K (cal/mol K): 36.316
Atomization energy at 0 K (kcal/mol): -1796.1089705561
Atomization energy at 298.15 K (kcal/mol): -1805.3358628921
Atomization enthalpy at 298.15 K (kcal/mol): -1815.411147396
Atomization free energy at 298.15 K (kcal/mol): -1677.274453681