Molecule SMILES: C#CC(=O)CCC#N
Rotational constants A, B, C (GHz): 5.89626, 0.91523, 0.79997
Dipole moment mu (Debye): 3.8667
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1299.8074
Zero-point vibrational energy (Hartree): 0.09295
Internal energy at 0 K (Hartree): -361.457648
Internal energy at 298.15 K (Hartree): -361.449215
Enthalpy at 298.15 K (Hartree): -361.448271
Free energy at 298.15 K (Hartree): -361.491615
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1397.5949473991
Atomization energy at 298.15 K (kcal/mol): -1403.858114728
Atomization enthalpy at 298.15 K (kcal/mol): -1410.969674225
Atomization free energy at 298.15 K (kcal/mol): -1311.9010633411