Molecule SMILES: CC(C)C(C)CN1CC1
Rotational constants A, B, C (GHz): 3.24264, 0.83637, 0.70337
Dipole moment mu (Debye): 0.9934
Isotropic polarizability alpha (Bohr^3): 93.66
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1719.806
Zero-point vibrational energy (Hartree): 0.238913
Internal energy at 0 K (Hartree): -369.588817
Internal energy at 298.15 K (Hartree): -369.577786
Enthalpy at 298.15 K (Hartree): -369.576842
Free energy at 298.15 K (Hartree): -369.625415
Heat capacity at 298.15 K (cal/mol K): 40.984
Atomization energy at 0 K (kcal/mol): -2338.1857577511
Atomization energy at 298.15 K (kcal/mol): -2354.3710973881
Atomization enthalpy at 298.15 K (kcal/mol): -2369.190977441
Atomization free energy at 298.15 K (kcal/mol): -2165.0459845071