Molecule SMILES: CC(C)CCC(O)C#N
Rotational constants A, B, C (GHz): 3.50718, 0.6463, 0.61166
Dipole moment mu (Debye): 3.5638
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1897.4794
Zero-point vibrational energy (Hartree): 0.191756
Internal energy at 0 K (Hartree): -404.369403
Internal energy at 298.15 K (Hartree): -404.358353
Enthalpy at 298.15 K (Hartree): -404.357409
Free energy at 298.15 K (Hartree): -404.406446
Heat capacity at 298.15 K (cal/mol K): 39.377
Atomization energy at 0 K (kcal/mol): -2064.51088509
Atomization energy at 298.15 K (kcal/mol): -2077.1294635711
Atomization enthalpy at 298.15 K (kcal/mol): -2089.577359604
Atomization free energy at 298.15 K (kcal/mol): -1918.1362532231