Molecule SMILES: CC(C)(CC#N)COC
Rotational constants A, B, C (GHz): 4.03597, 0.77357, 0.76577
Dipole moment mu (Debye): 4.6401
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1588.6126
Zero-point vibrational energy (Hartree): 0.191201
Internal energy at 0 K (Hartree): -404.364319
Internal energy at 298.15 K (Hartree): -404.353314
Enthalpy at 298.15 K (Hartree): -404.35237
Free energy at 298.15 K (Hartree): -404.400447
Heat capacity at 298.15 K (cal/mol K): 39.246
Atomization energy at 0 K (kcal/mol): -2061.3206293341
Atomization energy at 298.15 K (kcal/mol): -2073.9674457201
Atomization enthalpy at 298.15 K (kcal/mol): -2086.415341753
Atomization free energy at 298.15 K (kcal/mol): -1914.3718267321