Molecule SMILES: CC#CC(CO)CC#N
Rotational constants A, B, C (GHz): 3.26835, 0.77424, 0.64504
Dipole moment mu (Debye): 4.705
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1702.998
Zero-point vibrational energy (Hartree): 0.14529
Internal energy at 0 K (Hartree): -401.938021
Internal energy at 298.15 K (Hartree): -401.927375
Enthalpy at 298.15 K (Hartree): -401.926431
Free energy at 298.15 K (Hartree): -401.976204
Heat capacity at 298.15 K (cal/mol K): 36.065
Atomization energy at 0 K (kcal/mol): -1794.5000374801
Atomization energy at 298.15 K (kcal/mol): -1803.8179186211
Atomization enthalpy at 298.15 K (kcal/mol): -1813.893830634
Atomization free energy at 298.15 K (kcal/mol): -1675.5826894171