Molecule SMILES: CCCCC1CN1CC
Rotational constants A, B, C (GHz): 4.69806, 0.54798, 0.52022
Dipole moment mu (Debye): 1.2532
Isotropic polarizability alpha (Bohr^3): 94.98
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 2276.8666
Zero-point vibrational energy (Hartree): 0.239183
Internal energy at 0 K (Hartree): -369.594771
Internal energy at 298.15 K (Hartree): -369.583527
Enthalpy at 298.15 K (Hartree): -369.582583
Free energy at 298.15 K (Hartree): -369.632227
Heat capacity at 298.15 K (cal/mol K): 40.506
Atomization energy at 0 K (kcal/mol): -2341.921946337
Atomization energy at 298.15 K (kcal/mol): -2357.9736265571
Atomization enthalpy at 298.15 K (kcal/mol): -2372.79350661
Atomization free energy at 298.15 K (kcal/mol): -2169.3205758151