Molecule SMILES: CCC(O)(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.02755, 1.39146, 1.0276
Dipole moment mu (Debye): 4.7384
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1295.6015
Zero-point vibrational energy (Hartree): 0.190644
Internal energy at 0 K (Hartree): -404.371047
Internal energy at 298.15 K (Hartree): -404.359753
Enthalpy at 298.15 K (Hartree): -404.358809
Free energy at 298.15 K (Hartree): -404.406955
Heat capacity at 298.15 K (cal/mol K): 40.886
Atomization energy at 0 K (kcal/mol): -2065.542509886
Atomization energy at 298.15 K (kcal/mol): -2078.007976171
Atomization enthalpy at 298.15 K (kcal/mol): -2090.455872204
Atomization free energy at 298.15 K (kcal/mol): -1918.455655304