Molecule SMILES: CCC(C)OC(C)C#N
Rotational constants A, B, C (GHz): 2.46834, 0.90534, 0.79189
Dipole moment mu (Debye): 3.329
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1592.3107
Zero-point vibrational energy (Hartree): 0.190998
Internal energy at 0 K (Hartree): -404.368493
Internal energy at 298.15 K (Hartree): -404.357325
Enthalpy at 298.15 K (Hartree): -404.356381
Free energy at 298.15 K (Hartree): -404.40588
Heat capacity at 298.15 K (cal/mol K): 39.354
Atomization energy at 0 K (kcal/mol): -2063.9398519001
Atomization energy at 298.15 K (kcal/mol): -2076.484384319
Atomization enthalpy at 298.15 K (kcal/mol): -2088.932280352
Atomization free energy at 298.15 K (kcal/mol): -1917.7810831291