Molecule SMILES: COCC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.21651, 1.04511, 0.74666
Dipole moment mu (Debye): 4.5842
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1582.8669
Zero-point vibrational energy (Hartree): 0.191696
Internal energy at 0 K (Hartree): -404.360393
Internal energy at 298.15 K (Hartree): -404.349288
Enthalpy at 298.15 K (Hartree): -404.348343
Free energy at 298.15 K (Hartree): -404.397336
Heat capacity at 298.15 K (cal/mol K): 38.854
Atomization energy at 0 K (kcal/mol): -2058.857029
Atomization energy at 298.15 K (kcal/mol): -2071.4410944861
Atomization enthalpy at 298.15 K (kcal/mol): -2083.88836301
Atomization free energy at 298.15 K (kcal/mol): -1912.4196462331