Molecule SMILES: CCCCC(C)N1CC1
Rotational constants A, B, C (GHz): 2.74352, 0.77763, 0.63394
Dipole moment mu (Debye): 0.9445
Isotropic polarizability alpha (Bohr^3): 94.01
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1885.7365
Zero-point vibrational energy (Hartree): 0.239187
Internal energy at 0 K (Hartree): -369.594731
Internal energy at 298.15 K (Hartree): -369.583707
Enthalpy at 298.15 K (Hartree): -369.582763
Free energy at 298.15 K (Hartree): -369.631373
Heat capacity at 298.15 K (cal/mol K): 40.482
Atomization energy at 0 K (kcal/mol): -2341.8968459771
Atomization energy at 298.15 K (kcal/mol): -2358.0865781771
Atomization enthalpy at 298.15 K (kcal/mol): -2372.90645823
Atomization free energy at 298.15 K (kcal/mol): -2168.7846831291