Molecule SMILES: CCCC(C#N)C#CC
Rotational constants A, B, C (GHz): 2.31874, 0.78467, 0.61273
Dipole moment mu (Debye): 4.0562
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1873.3779
Zero-point vibrational energy (Hartree): 0.168415
Internal energy at 0 K (Hartree): -366.011786
Internal energy at 298.15 K (Hartree): -366.000648
Enthalpy at 298.15 K (Hartree): -365.999704
Free energy at 298.15 K (Hartree): -366.050548
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -1977.121471714
Atomization energy at 298.15 K (kcal/mol): -1987.9083514241
Atomization enthalpy at 298.15 K (kcal/mol): -1999.170255447
Atomization free energy at 298.15 K (kcal/mol): -1845.4525132621