Molecule SMILES: CCC(O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.29888, 1.12968, 0.89732
Dipole moment mu (Debye): 2.9828
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1358.6277
Zero-point vibrational energy (Hartree): 0.144446
Internal energy at 0 K (Hartree): -401.925236
Internal energy at 298.15 K (Hartree): -401.914926
Enthalpy at 298.15 K (Hartree): -401.913982
Free energy at 298.15 K (Hartree): -401.960777
Heat capacity at 298.15 K (cal/mol K): 36.743
Atomization energy at 0 K (kcal/mol): -1786.4773349151
Atomization energy at 298.15 K (kcal/mol): -1796.00605908
Atomization enthalpy at 298.15 K (kcal/mol): -1806.081971093
Atomization free energy at 298.15 K (kcal/mol): -1665.902108074