Molecule SMILES: CC1(C)OCC1N1CC1
Rotational constants A, B, C (GHz): 2.71306, 1.2289, 1.07022
Dipole moment mu (Debye): 2.4286
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1256.4345
Zero-point vibrational energy (Hartree): 0.192424
Internal energy at 0 K (Hartree): -404.305195
Internal energy at 298.15 K (Hartree): -404.295608
Enthalpy at 298.15 K (Hartree): -404.294663
Free energy at 298.15 K (Hartree): -404.339867
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -2024.2197872181
Atomization energy at 298.15 K (kcal/mol): -2037.756411366
Atomization enthalpy at 298.15 K (kcal/mol): -2050.20367989
Atomization free energy at 298.15 K (kcal/mol): -1876.3573315121