Molecule SMILES: CCC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.21336, 1.24424, 0.85873
Dipole moment mu (Debye): 3.4768
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1317.6271
Zero-point vibrational energy (Hartree): 0.120761
Internal energy at 0 K (Hartree): -400.73388
Internal energy at 298.15 K (Hartree): -400.723946
Enthalpy at 298.15 K (Hartree): -400.723002
Free energy at 298.15 K (Hartree): -400.769557
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1666.7423426251
Atomization energy at 298.15 K (kcal/mol): -1674.7299046861
Atomization enthalpy at 298.15 K (kcal/mol): -1683.619824689
Atomization free energy at 298.15 K (kcal/mol): -1559.6234187801