Molecule SMILES: CC1C2C(CCO)CN12
Rotational constants A, B, C (GHz): 3.22885, 0.88212, 0.80175
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1513.7298
Zero-point vibrational energy (Hartree): 0.193907
Internal energy at 0 K (Hartree): -404.292076
Internal energy at 298.15 K (Hartree): -404.282418
Enthalpy at 298.15 K (Hartree): -404.281474
Free energy at 298.15 K (Hartree): -404.327135
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2015.9874966471
Atomization energy at 298.15 K (kcal/mol): -2029.4795676561
Atomization enthalpy at 298.15 K (kcal/mol): -2041.927463689
Atomization free energy at 298.15 K (kcal/mol): -1868.3678869241