Molecule SMILES: CCOC(CC)CC#N
Rotational constants A, B, C (GHz): 1.67873, 1.23822, 0.76433
Dipole moment mu (Debye): 3.4693
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1549.4267
Zero-point vibrational energy (Hartree): 0.191549
Internal energy at 0 K (Hartree): -404.369756
Internal energy at 298.15 K (Hartree): -404.358598
Enthalpy at 298.15 K (Hartree): -404.357654
Free energy at 298.15 K (Hartree): -404.40753
Heat capacity at 298.15 K (cal/mol K): 38.643
Atomization energy at 0 K (kcal/mol): -2064.7323957671
Atomization energy at 298.15 K (kcal/mol): -2077.283203276
Atomization enthalpy at 298.15 K (kcal/mol): -2089.731099309
Atomization free energy at 298.15 K (kcal/mol): -1918.816472979