Molecule SMILES: CCC#CC(=O)CC#N
Rotational constants A, B, C (GHz): 4.87003, 0.60006, 0.53956
Dipole moment mu (Debye): 7.3478
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1974.8859
Zero-point vibrational energy (Hartree): 0.121346
Internal energy at 0 K (Hartree): -400.754483
Internal energy at 298.15 K (Hartree): -400.744321
Enthalpy at 298.15 K (Hartree): -400.743377
Free energy at 298.15 K (Hartree): -400.792689
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1679.6709105521
Atomization energy at 298.15 K (kcal/mol): -1687.5154005611
Atomization enthalpy at 298.15 K (kcal/mol): -1696.405320564
Atomization free energy at 298.15 K (kcal/mol): -1574.1389569681