Molecule SMILES: CCC1(CN2CC12)OC
Rotational constants A, B, C (GHz): 2.37837, 1.41581, 1.1385
Dipole moment mu (Debye): 2.3769
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1204.8409
Zero-point vibrational energy (Hartree): 0.193101
Internal energy at 0 K (Hartree): -404.289913
Internal energy at 298.15 K (Hartree): -404.280488
Enthalpy at 298.15 K (Hartree): -404.279544
Free energy at 298.15 K (Hartree): -404.323815
Heat capacity at 298.15 K (cal/mol K): 35.769
Atomization energy at 0 K (kcal/mol): -2014.6301946801
Atomization energy at 298.15 K (kcal/mol): -2028.2684752861
Atomization enthalpy at 298.15 K (kcal/mol): -2040.716371319
Atomization free energy at 298.15 K (kcal/mol): -1866.2845570441