Molecule SMILES: CCC(C)(CC#N)OC
Rotational constants A, B, C (GHz): 2.13813, 1.17975, 1.00737
Dipole moment mu (Debye): 4.6738
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1339.3825
Zero-point vibrational energy (Hartree): 0.191108
Internal energy at 0 K (Hartree): -404.364185
Internal energy at 298.15 K (Hartree): -404.353153
Enthalpy at 298.15 K (Hartree): -404.352209
Free energy at 298.15 K (Hartree): -404.400349
Heat capacity at 298.15 K (cal/mol K): 39.576
Atomization energy at 0 K (kcal/mol): -2061.2365431281
Atomization energy at 298.15 K (kcal/mol): -2073.8664167711
Atomization enthalpy at 298.15 K (kcal/mol): -2086.314312804
Atomization free energy at 298.15 K (kcal/mol): -1914.3103308501