Molecule SMILES: N#CCC12CN1CCC2
Rotational constants A, B, C (GHz): 3.78498, 1.08702, 0.97592
Dipole moment mu (Debye): 3.6171
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1242.8757
Zero-point vibrational energy (Hartree): 0.161305
Internal energy at 0 K (Hartree): -382.076716
Internal energy at 298.15 K (Hartree): -382.068632
Enthalpy at 298.15 K (Hartree): -382.067688
Free energy at 298.15 K (Hartree): -382.109737
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1869.26145974
Atomization energy at 298.15 K (kcal/mol): -1881.075571683
Atomization enthalpy at 298.15 K (kcal/mol): -1891.744479701
Atomization free energy at 298.15 K (kcal/mol): -1740.367346086