Molecule SMILES: CC(C)CCN1CC1
Rotational constants A, B, C (GHz): 5.01886, 0.86081, 0.77736
Dipole moment mu (Debye): 1.0773
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1547.5889
Zero-point vibrational energy (Hartree): 0.210794
Internal energy at 0 K (Hartree): -330.304269
Internal energy at 298.15 K (Hartree): -330.294564
Enthalpy at 298.15 K (Hartree): -330.293619
Free energy at 298.15 K (Hartree): -330.33928
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -2063.819997681
Atomization energy at 298.15 K (kcal/mol): -2078.171128511
Atomization enthalpy at 298.15 K (kcal/mol): -2091.212020549
Atomization free energy at 298.15 K (kcal/mol): -1912.182447831