Molecule SMILES: O=C1CCCC11CN1
Rotational constants A, B, C (GHz): 3.06517, 2.24055, 1.48988
Dipole moment mu (Debye): 2.4505
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 863.8198
Zero-point vibrational energy (Hartree): 0.144037
Internal energy at 0 K (Hartree): -363.876682
Internal energy at 298.15 K (Hartree): -363.869635
Enthalpy at 298.15 K (Hartree): -363.868691
Free energy at 298.15 K (Hartree): -363.907945
Heat capacity at 298.15 K (cal/mol K): 27.122
Atomization energy at 0 K (kcal/mol): -1659.8573138771
Atomization energy at 298.15 K (kcal/mol): -1670.544419656
Atomization enthalpy at 298.15 K (kcal/mol): -1680.027963173
Atomization free energy at 298.15 K (kcal/mol): -1545.724721939