Molecule SMILES: CC#CCCC(O)C#N
Rotational constants A, B, C (GHz): 4.22659, 0.56193, 0.51412
Dipole moment mu (Debye): 3.4332
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 2089.7199
Zero-point vibrational energy (Hartree): 0.144842
Internal energy at 0 K (Hartree): -401.936433
Internal energy at 298.15 K (Hartree): -401.925632
Enthalpy at 298.15 K (Hartree): -401.924688
Free energy at 298.15 K (Hartree): -401.97503
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -1793.5035531881
Atomization energy at 298.15 K (kcal/mol): -1802.7241704341
Atomization enthalpy at 298.15 K (kcal/mol): -1812.800082447
Atomization free energy at 298.15 K (kcal/mol): -1674.8459938511