Molecule SMILES: CCN1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.74518, 1.57741, 1.33799
Dipole moment mu (Debye): 1.7784
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1053.0486
Zero-point vibrational energy (Hartree): 0.17177
Internal energy at 0 K (Hartree): -403.099822
Internal energy at 298.15 K (Hartree): -403.091877
Enthalpy at 298.15 K (Hartree): -403.090933
Free energy at 298.15 K (Hartree): -403.132334
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1895.6890012751
Atomization energy at 298.15 K (kcal/mol): -1908.4788897131
Atomization enthalpy at 298.15 K (kcal/mol): -1919.740793736
Atomization free energy at 298.15 K (kcal/mol): -1759.8420879011