Molecule SMILES: COC(C#N)C(C)(C)C
Rotational constants A, B, C (GHz): 1.97723, 1.40657, 1.02771
Dipole moment mu (Debye): 3.2037
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1295.2273
Zero-point vibrational energy (Hartree): 0.190521
Internal energy at 0 K (Hartree): -404.363548
Internal energy at 298.15 K (Hartree): -404.352423
Enthalpy at 298.15 K (Hartree): -404.351479
Free energy at 298.15 K (Hartree): -404.39931
Heat capacity at 298.15 K (cal/mol K): 40.178
Atomization energy at 0 K (kcal/mol): -2060.836819895
Atomization energy at 298.15 K (kcal/mol): -2073.408335201
Atomization enthalpy at 298.15 K (kcal/mol): -2085.856231234
Atomization free energy at 298.15 K (kcal/mol): -1913.6583489991