Molecule SMILES: CC#CC(=O)CCC#N
Rotational constants A, B, C (GHz): 4.18609, 0.60501, 0.53381
Dipole moment mu (Debye): 5.1869
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1973.3489
Zero-point vibrational energy (Hartree): 0.121198
Internal energy at 0 K (Hartree): -400.761648
Internal energy at 298.15 K (Hartree): -400.751322
Enthalpy at 298.15 K (Hartree): -400.750378
Free energy at 298.15 K (Hartree): -400.800157
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1684.167012537
Atomization energy at 298.15 K (kcal/mol): -1691.9085910701
Atomization enthalpy at 298.15 K (kcal/mol): -1700.798511073
Atomization free energy at 298.15 K (kcal/mol): -1578.82519418