Molecule SMILES: CC(O)C(C)C(C)C#N
Rotational constants A, B, C (GHz): 2.62519, 1.00027, 0.85298
Dipole moment mu (Debye): 3.7713
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1437.8656
Zero-point vibrational energy (Hartree): 0.191782
Internal energy at 0 K (Hartree): -404.371249
Internal energy at 298.15 K (Hartree): -404.360239
Enthalpy at 298.15 K (Hartree): -404.359295
Free energy at 298.15 K (Hartree): -404.407171
Heat capacity at 298.15 K (cal/mol K): 40.09
Atomization energy at 0 K (kcal/mol): -2065.669266704
Atomization energy at 298.15 K (kcal/mol): -2078.312945545
Atomization enthalpy at 298.15 K (kcal/mol): -2090.760841578
Atomization free energy at 298.15 K (kcal/mol): -1918.591197248