Molecule SMILES: COC(C)C1CC2CN12
Rotational constants A, B, C (GHz): 3.23361, 1.07439, 0.92654
Dipole moment mu (Debye): 1.701
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1357.7312
Zero-point vibrational energy (Hartree): 0.193214
Internal energy at 0 K (Hartree): -404.289919
Internal energy at 298.15 K (Hartree): -404.28033
Enthalpy at 298.15 K (Hartree): -404.279386
Free energy at 298.15 K (Hartree): -404.32478
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -2014.6339597341
Atomization energy at 298.15 K (kcal/mol): -2028.169328864
Atomization enthalpy at 298.15 K (kcal/mol): -2040.617224897
Atomization free energy at 298.15 K (kcal/mol): -1866.890103229