Molecule SMILES: OCC1CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.46083, 1.20389, 0.92139
Dipole moment mu (Debye): 0.3513
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1299.7646
Zero-point vibrational energy (Hartree): 0.170341
Internal energy at 0 K (Hartree): -440.232652
Internal energy at 298.15 K (Hartree): -440.223261
Enthalpy at 298.15 K (Hartree): -440.222316
Free energy at 298.15 K (Hartree): -440.267002
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1842.365168982
Atomization energy at 298.15 K (kcal/mol): -1854.247051897
Atomization enthalpy at 298.15 K (kcal/mol): -1865.508328411
Atomization free energy at 298.15 K (kcal/mol): -1707.415593478