Molecule SMILES: CN1CC2(C)C3OC2C13
Rotational constants A, B, C (GHz): 3.04818, 1.6028, 1.24726
Dipole moment mu (Debye): 1.8991
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1063.3686
Zero-point vibrational energy (Hartree): 0.171021
Internal energy at 0 K (Hartree): -403.077632
Internal energy at 298.15 K (Hartree): -403.069744
Enthalpy at 298.15 K (Hartree): -403.068799
Free energy at 298.15 K (Hartree): -403.109541
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1881.764576565
Atomization energy at 298.15 K (kcal/mol): -1894.5902330161
Atomization enthalpy at 298.15 K (kcal/mol): -1905.85150953
Atomization free energy at 298.15 K (kcal/mol): -1745.539275264