Molecule SMILES: N#CCC1CC2CN1C2
Rotational constants A, B, C (GHz): 3.92487, 1.08695, 1.00527
Dipole moment mu (Debye): 5.4882
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1219.4628
Zero-point vibrational energy (Hartree): 0.162385
Internal energy at 0 K (Hartree): -382.050318
Internal energy at 298.15 K (Hartree): -382.042801
Enthalpy at 298.15 K (Hartree): -382.041856
Free energy at 298.15 K (Hartree): -382.082756
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1852.696477158
Atomization energy at 298.15 K (kcal/mol): -1864.8663867041
Atomization enthalpy at 298.15 K (kcal/mol): -1875.534667213
Atomization free energy at 298.15 K (kcal/mol): -1723.4365257571