Molecule SMILES: CC1CC2(CCO)NC12
Rotational constants A, B, C (GHz): 4.82164, 0.77213, 0.74199
Dipole moment mu (Debye): 0.6786
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1613.4486
Zero-point vibrational energy (Hartree): 0.193623
Internal energy at 0 K (Hartree): -404.303952
Internal energy at 298.15 K (Hartree): -404.294227
Enthalpy at 298.15 K (Hartree): -404.293283
Free energy at 298.15 K (Hartree): -404.338834
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -2023.439793531
Atomization energy at 298.15 K (kcal/mol): -2036.8898214371
Atomization enthalpy at 298.15 K (kcal/mol): -2049.33771747
Atomization free energy at 298.15 K (kcal/mol): -1875.7091147151