Molecule SMILES: CC(CO)CCCC#N
Rotational constants A, B, C (GHz): 5.41582, 0.5076, 0.48359
Dipole moment mu (Debye): 5.0813
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 2213.107
Zero-point vibrational energy (Hartree): 0.192401
Internal energy at 0 K (Hartree): -404.369291
Internal energy at 298.15 K (Hartree): -404.358201
Enthalpy at 298.15 K (Hartree): -404.357257
Free energy at 298.15 K (Hartree): -404.406661
Heat capacity at 298.15 K (cal/mol K): 38.707
Atomization energy at 0 K (kcal/mol): -2064.440604082
Atomization energy at 298.15 K (kcal/mol): -2077.034082203
Atomization enthalpy at 298.15 K (kcal/mol): -2089.481978236
Atomization free energy at 298.15 K (kcal/mol): -1918.271167658