Molecule SMILES: CC(C)CCOCC#N
Rotational constants A, B, C (GHz): 5.47323, 0.50863, 0.48118
Dipole moment mu (Debye): 4.728
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 2273.3938
Zero-point vibrational energy (Hartree): 0.191518
Internal energy at 0 K (Hartree): -404.357245
Internal energy at 298.15 K (Hartree): -404.34616
Enthalpy at 298.15 K (Hartree): -404.345216
Free energy at 298.15 K (Hartree): -404.395002
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -2056.881630668
Atomization energy at 298.15 K (kcal/mol): -2069.4782463341
Atomization enthalpy at 298.15 K (kcal/mol): -2081.926142367
Atomization free energy at 298.15 K (kcal/mol): -1910.955040227