Molecule SMILES: CCC1OCC2(C)NC12
Rotational constants A, B, C (GHz): 3.98488, 1.063, 0.94404
Dipole moment mu (Debye): 2.8332
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1350.5569
Zero-point vibrational energy (Hartree): 0.194331
Internal energy at 0 K (Hartree): -404.340341
Internal energy at 298.15 K (Hartree): -404.331132
Enthalpy at 298.15 K (Hartree): -404.330188
Free energy at 298.15 K (Hartree): -404.374069
Heat capacity at 298.15 K (cal/mol K): 35.088
Atomization energy at 0 K (kcal/mol): -2046.2742185321
Atomization energy at 298.15 K (kcal/mol): -2060.0480410821
Atomization enthalpy at 298.15 K (kcal/mol): -2072.495937115
Atomization free energy at 298.15 K (kcal/mol): -1897.81939433