Molecule SMILES: CC(=O)CCC#CC#N
Rotational constants A, B, C (GHz): 7.0012, 0.49846, 0.46934
Dipole moment mu (Debye): 4.8922
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 2178.5494
Zero-point vibrational energy (Hartree): 0.121471
Internal energy at 0 K (Hartree): -400.765072
Internal energy at 298.15 K (Hartree): -400.755066
Enthalpy at 298.15 K (Hartree): -400.754122
Free energy at 298.15 K (Hartree): -400.802108
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1686.315603353
Atomization energy at 298.15 K (kcal/mol): -1694.257984766
Atomization enthalpy at 298.15 K (kcal/mol): -1703.147904769
Atomization free energy at 298.15 K (kcal/mol): -1580.049464239