Molecule SMILES: CC1(COC1)CN2CC2
Rotational constants A, B, C (GHz): 3.09897, 1.03318, 0.94444
Dipole moment mu (Debye): 1.6653
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1358.1043
Zero-point vibrational energy (Hartree): 0.193418
Internal energy at 0 K (Hartree): -404.292137
Internal energy at 298.15 K (Hartree): -404.282686
Enthalpy at 298.15 K (Hartree): -404.281742
Free energy at 298.15 K (Hartree): -404.327498
Heat capacity at 298.15 K (cal/mol K): 34.756
Atomization energy at 0 K (kcal/mol): -2016.0257746961
Atomization energy at 298.15 K (kcal/mol): -2029.6477400681
Atomization enthalpy at 298.15 K (kcal/mol): -2042.095636101
Atomization free energy at 298.15 K (kcal/mol): -1868.595672691