Molecule SMILES: CCOC(CC)C#N
Rotational constants A, B, C (GHz): 2.11359, 1.57357, 0.95693
Dipole moment mu (Debye): 3.4203
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1251.2589
Zero-point vibrational energy (Hartree): 0.163326
Internal energy at 0 K (Hartree): -365.078194
Internal energy at 298.15 K (Hartree): -365.068447
Enthalpy at 298.15 K (Hartree): -365.067502
Free energy at 298.15 K (Hartree): -365.113279
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1785.9652875711
Atomization energy at 298.15 K (kcal/mol): -1796.735224538
Atomization enthalpy at 298.15 K (kcal/mol): -1807.404132556
Atomization free energy at 298.15 K (kcal/mol): -1660.860073259