Molecule SMILES: CCC(O)CC#CC#N
Rotational constants A, B, C (GHz): 5.9082, 0.54873, 0.52374
Dipole moment mu (Debye): 6.3607
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 2055.4471
Zero-point vibrational energy (Hartree): 0.145516
Internal energy at 0 K (Hartree): -401.942272
Internal energy at 298.15 K (Hartree): -401.932024
Enthalpy at 298.15 K (Hartree): -401.93108
Free energy at 298.15 K (Hartree): -401.978421
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1797.1675782391
Atomization energy at 298.15 K (kcal/mol): -1806.7352079621
Atomization enthalpy at 298.15 K (kcal/mol): -1816.811119975
Atomization free energy at 298.15 K (kcal/mol): -1676.9738768701