Molecule SMILES: N#CCN1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.35248, 1.16888, 1.09846
Dipole moment mu (Debye): 4.4628
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1113.9197
Zero-point vibrational energy (Hartree): 0.137216
Internal energy at 0 K (Hartree): -380.804324
Internal energy at 298.15 K (Hartree): -380.797083
Enthalpy at 298.15 K (Hartree): -380.796139
Free energy at 298.15 K (Hartree): -380.836661
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1698.675648126
Atomization energy at 298.15 K (kcal/mol): -1709.241644668
Atomization enthalpy at 298.15 K (kcal/mol): -1718.724560676
Atomization free energy at 298.15 K (kcal/mol): -1582.723280088