Molecule SMILES: CC(C)C(CCO)C#N
Rotational constants A, B, C (GHz): 2.15306, 0.99105, 0.71061
Dipole moment mu (Debye): 2.921
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1619.7319
Zero-point vibrational energy (Hartree): 0.19213
Internal energy at 0 K (Hartree): -404.368927
Internal energy at 298.15 K (Hartree): -404.357811
Enthalpy at 298.15 K (Hartree): -404.356867
Free energy at 298.15 K (Hartree): -404.405705
Heat capacity at 298.15 K (cal/mol K): 39.366
Atomization energy at 0 K (kcal/mol): -2064.2121908061
Atomization energy at 298.15 K (kcal/mol): -2076.7893536931
Atomization enthalpy at 298.15 K (kcal/mol): -2089.237249726
Atomization free energy at 298.15 K (kcal/mol): -1917.6712690541