Molecule SMILES: CN1CC1COC1CC1
Rotational constants A, B, C (GHz): 3.04959, 1.04283, 0.89364
Dipole moment mu (Debye): 1.2634
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1392.6771
Zero-point vibrational energy (Hartree): 0.192872
Internal energy at 0 K (Hartree): -404.281382
Internal energy at 298.15 K (Hartree): -404.271823
Enthalpy at 298.15 K (Hartree): -404.270879
Free energy at 298.15 K (Hartree): -404.316365
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -2009.276915401
Atomization energy at 298.15 K (kcal/mol): -2022.831109801
Atomization enthalpy at 298.15 K (kcal/mol): -2035.279005834
Atomization free energy at 298.15 K (kcal/mol): -1861.609614994