Molecule SMILES: CCCCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.20863, 0.68184, 0.63717
Dipole moment mu (Debye): 1.3832
Isotropic polarizability alpha (Bohr^3): 93.79
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1945.5783
Zero-point vibrational energy (Hartree): 0.238604
Internal energy at 0 K (Hartree): -369.592076
Internal energy at 298.15 K (Hartree): -369.580543
Enthalpy at 298.15 K (Hartree): -369.579599
Free energy at 298.15 K (Hartree): -369.62968
Heat capacity at 298.15 K (cal/mol K): 41.356
Atomization energy at 0 K (kcal/mol): -2340.2308095821
Atomization energy at 298.15 K (kcal/mol): -2356.1011397011
Atomization enthalpy at 298.15 K (kcal/mol): -2370.921019754
Atomization free energy at 298.15 K (kcal/mol): -2167.7223103921