Molecule SMILES: CC(C)OC(C)CC#N
Rotational constants A, B, C (GHz): 1.95472, 1.16462, 0.83442
Dipole moment mu (Debye): 4.168
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1476.06
Zero-point vibrational energy (Hartree): 0.19088
Internal energy at 0 K (Hartree): -404.373884
Internal energy at 298.15 K (Hartree): -404.362828
Enthalpy at 298.15 K (Hartree): -404.361884
Free energy at 298.15 K (Hartree): -404.411006
Heat capacity at 298.15 K (cal/mol K): 39.332
Atomization energy at 0 K (kcal/mol): -2067.322752919
Atomization energy at 298.15 K (kcal/mol): -2079.937566346
Atomization enthalpy at 298.15 K (kcal/mol): -2092.385462379
Atomization free energy at 298.15 K (kcal/mol): -1920.997694263