Molecule SMILES: CN1CC11CCC1O
Rotational constants A, B, C (GHz): 3.01349, 1.83838, 1.55056
Dipole moment mu (Debye): 2.7418
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 925.5198
Zero-point vibrational energy (Hartree): 0.165235
Internal energy at 0 K (Hartree): -365.018986
Internal energy at 298.15 K (Hartree): -365.01098
Enthalpy at 298.15 K (Hartree): -365.010036
Free energy at 298.15 K (Hartree): -365.051045
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1748.811734699
Atomization energy at 298.15 K (kcal/mol): -1760.6741648351
Atomization enthalpy at 298.15 K (kcal/mol): -1771.343700362
Atomization free energy at 298.15 K (kcal/mol): -1621.807678153