Molecule SMILES: C1C2OCC(C12)N1CC1
Rotational constants A, B, C (GHz): 3.68209, 1.20676, 1.03938
Dipole moment mu (Debye): 2.2211
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1201.0392
Zero-point vibrational energy (Hartree): 0.172193
Internal energy at 0 K (Hartree): -403.095737
Internal energy at 298.15 K (Hartree): -403.08792
Enthalpy at 298.15 K (Hartree): -403.086976
Free energy at 298.15 K (Hartree): -403.128353
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1893.1256270101
Atomization energy at 298.15 K (kcal/mol): -1905.9958366
Atomization enthalpy at 298.15 K (kcal/mol): -1917.257740623
Atomization free energy at 298.15 K (kcal/mol): -1757.343974572