Molecule SMILES: CCOC(C)CC#N
Rotational constants A, B, C (GHz): 2.41412, 1.40307, 0.94725
Dipole moment mu (Debye): 4.3583
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1254.1105
Zero-point vibrational energy (Hartree): 0.16319
Internal energy at 0 K (Hartree): -365.081499
Internal energy at 298.15 K (Hartree): -365.07177
Enthalpy at 298.15 K (Hartree): -365.070825
Free energy at 298.15 K (Hartree): -365.116936
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1788.0392048161
Atomization energy at 298.15 K (kcal/mol): -1798.820436945
Atomization enthalpy at 298.15 K (kcal/mol): -1809.489344963
Atomization free energy at 298.15 K (kcal/mol): -1663.154873672