Molecule SMILES: OCC1CCC11CN1
Rotational constants A, B, C (GHz): 2.7326, 2.01519, 1.33824
Dipole moment mu (Debye): 2.9656
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 960.3793
Zero-point vibrational energy (Hartree): 0.166109
Internal energy at 0 K (Hartree): -365.018077
Internal energy at 298.15 K (Hartree): -365.009974
Enthalpy at 298.15 K (Hartree): -365.00903
Free energy at 298.15 K (Hartree): -365.050549
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1748.2413290181
Atomization energy at 298.15 K (kcal/mol): -1760.0428907811
Atomization enthalpy at 298.15 K (kcal/mol): -1770.712426308
Atomization free energy at 298.15 K (kcal/mol): -1621.496433689