Molecule SMILES: CC(C#C)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.73083, 1.01578, 0.83439
Dipole moment mu (Debye): 5.5228
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1368.6024
Zero-point vibrational energy (Hartree): 0.120603
Internal energy at 0 K (Hartree): -400.744606
Internal energy at 298.15 K (Hartree): -400.734708
Enthalpy at 298.15 K (Hartree): -400.733763
Free energy at 298.15 K (Hartree): -400.780687
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1673.473004159
Atomization energy at 298.15 K (kcal/mol): -1681.4831565441
Atomization enthalpy at 298.15 K (kcal/mol): -1690.372449038
Atomization free energy at 298.15 K (kcal/mol): -1566.6075939501