Molecule SMILES: CN1C2CC11COC1C2
Rotational constants A, B, C (GHz): 2.4463, 1.9514, 1.72333
Dipole moment mu (Debye): 1.3086
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 927.2358
Zero-point vibrational energy (Hartree): 0.172692
Internal energy at 0 K (Hartree): -403.062593
Internal energy at 298.15 K (Hartree): -403.055327
Enthalpy at 298.15 K (Hartree): -403.054383
Free energy at 298.15 K (Hartree): -403.093736
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1872.327468714
Atomization energy at 298.15 K (kcal/mol): -1885.543435763
Atomization enthalpy at 298.15 K (kcal/mol): -1896.805339786
Atomization free energy at 298.15 K (kcal/mol): -1735.621495519