Molecule SMILES: CC1CCC1(O)C1CN1
Rotational constants A, B, C (GHz): 2.81323, 1.2306, 1.12031
Dipole moment mu (Debye): 2.7789
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1226.5001
Zero-point vibrational energy (Hartree): 0.194036
Internal energy at 0 K (Hartree): -404.31298
Internal energy at 298.15 K (Hartree): -404.303605
Enthalpy at 298.15 K (Hartree): -404.302661
Free energy at 298.15 K (Hartree): -404.346849
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -2029.104944783
Atomization energy at 298.15 K (kcal/mol): -2042.7746008391
Atomization enthalpy at 298.15 K (kcal/mol): -2055.222496872
Atomization free energy at 298.15 K (kcal/mol): -1880.7385993501