Molecule SMILES: CC(=O)C#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.54666, 0.68916, 0.6484
Dipole moment mu (Debye): 3.7533
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.1255
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1670.6324
Zero-point vibrational energy (Hartree): 0.073926
Internal energy at 0 K (Hartree): -435.479548
Internal energy at 298.15 K (Hartree): -435.470149
Enthalpy at 298.15 K (Hartree): -435.469205
Free energy at 298.15 K (Hartree): -435.515981
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1371.1561107021
Atomization energy at 298.15 K (kcal/mol): -1375.924551593
Atomization enthalpy at 298.15 K (kcal/mol): -1382.442487576
Atomization free energy at 298.15 K (kcal/mol): -1290.9974835331