Molecule SMILES: CCCn1cnc(n1)C
Rotational constants A, B, C (GHz): 4.47783, 0.83464, 0.74455
Dipole moment mu (Debye): 2.8276
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1595.5447
Zero-point vibrational energy (Hartree): 0.17183
Internal energy at 0 K (Hartree): -399.374738
Internal energy at 298.15 K (Hartree): -399.365277
Enthalpy at 298.15 K (Hartree): -399.364333
Free energy at 298.15 K (Hartree): -399.410208
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1907.32615568
Atomization energy at 298.15 K (kcal/mol): -1919.164112965
Atomization enthalpy at 298.15 K (kcal/mol): -1930.426016988
Atomization free energy at 298.15 K (kcal/mol): -1772.975223762