Molecule SMILES: CCC(CC#N)C(C)O
Rotational constants A, B, C (GHz): 2.16692, 1.04761, 0.86954
Dipole moment mu (Debye): 3.1755
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1449.4325
Zero-point vibrational energy (Hartree): 0.19219
Internal energy at 0 K (Hartree): -404.371079
Internal energy at 298.15 K (Hartree): -404.36017
Enthalpy at 298.15 K (Hartree): -404.359226
Free energy at 298.15 K (Hartree): -404.407344
Heat capacity at 298.15 K (cal/mol K): 39.354
Atomization energy at 0 K (kcal/mol): -2065.562590174
Atomization energy at 298.15 K (kcal/mol): -2078.269647424
Atomization enthalpy at 298.15 K (kcal/mol): -2090.717543457
Atomization free energy at 298.15 K (kcal/mol): -1918.6997563051