Molecule SMILES: COC1CN(C)C11CC1
Rotational constants A, B, C (GHz): 2.59008, 1.29545, 0.97397
Dipole moment mu (Debye): 1.5888
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1309.231
Zero-point vibrational energy (Hartree): 0.192344
Internal energy at 0 K (Hartree): -404.2918
Internal energy at 298.15 K (Hartree): -404.282096
Enthalpy at 298.15 K (Hartree): -404.281152
Free energy at 298.15 K (Hartree): -404.326335
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -2015.814304163
Atomization energy at 298.15 K (kcal/mol): -2029.2775097581
Atomization enthalpy at 298.15 K (kcal/mol): -2041.725405791
Atomization free energy at 298.15 K (kcal/mol): -1867.865879724