Molecule SMILES: CCC1OC(C)C11CN1
Rotational constants A, B, C (GHz): 2.26193, 1.30922, 0.99361
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1317.2417
Zero-point vibrational energy (Hartree): 0.193071
Internal energy at 0 K (Hartree): -404.314014
Internal energy at 298.15 K (Hartree): -404.304336
Enthalpy at 298.15 K (Hartree): -404.303392
Free energy at 298.15 K (Hartree): -404.348694
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -2029.7537890891
Atomization energy at 298.15 K (kcal/mol): -2043.233309918
Atomization enthalpy at 298.15 K (kcal/mol): -2055.681205951
Atomization free energy at 298.15 K (kcal/mol): -1881.8963534551