Molecule SMILES: CCC1N2CCC12C#N
Rotational constants A, B, C (GHz): 2.93311, 1.16721, 0.97354
Dipole moment mu (Debye): 4.8666
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1271.6882
Zero-point vibrational energy (Hartree): 0.15969
Internal energy at 0 K (Hartree): -382.042918
Internal energy at 298.15 K (Hartree): -382.034156
Enthalpy at 298.15 K (Hartree): -382.033212
Free energy at 298.15 K (Hartree): -382.076577
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1848.052910558
Atomization energy at 298.15 K (kcal/mol): -1859.4415713991
Atomization enthalpy at 298.15 K (kcal/mol): -1870.110479417
Atomization free energy at 298.15 K (kcal/mol): -1719.559147646