Molecule SMILES: COC(C)(C#N)C(C)C
Rotational constants A, B, C (GHz): 1.96888, 1.31494, 1.23651
Dipole moment mu (Debye): 3.1172
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1243.5799
Zero-point vibrational energy (Hartree): 0.1906
Internal energy at 0 K (Hartree): -404.362791
Internal energy at 298.15 K (Hartree): -404.351605
Enthalpy at 298.15 K (Hartree): -404.350661
Free energy at 298.15 K (Hartree): -404.398662
Heat capacity at 298.15 K (cal/mol K): 40.332
Atomization energy at 0 K (kcal/mol): -2060.3617955821
Atomization energy at 298.15 K (kcal/mol): -2072.895032839
Atomization enthalpy at 298.15 K (kcal/mol): -2085.342928872
Atomization free energy at 298.15 K (kcal/mol): -1913.251723167