Molecule SMILES: CCOCC(CC)C#N
Rotational constants A, B, C (GHz): 3.17325, 0.73802, 0.63303
Dipole moment mu (Debye): 4.363
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1854.1863
Zero-point vibrational energy (Hartree): 0.191914
Internal energy at 0 K (Hartree): -404.367195
Internal energy at 298.15 K (Hartree): -404.356062
Enthalpy at 298.15 K (Hartree): -404.355118
Free energy at 298.15 K (Hartree): -404.404673
Heat capacity at 298.15 K (cal/mol K): 38.329
Atomization energy at 0 K (kcal/mol): -2063.125345218
Atomization energy at 298.15 K (kcal/mol): -2075.691840452
Atomization enthalpy at 298.15 K (kcal/mol): -2088.139736485
Atomization free energy at 298.15 K (kcal/mol): -1917.023679766