Molecule SMILES: N#CC12CN3C1CCC23
Rotational constants A, B, C (GHz): 2.78111, 1.66845, 1.34844
Dipole moment mu (Debye): 2.5324
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 982.8285
Zero-point vibrational energy (Hartree): 0.138991
Internal energy at 0 K (Hartree): -380.828959
Internal energy at 298.15 K (Hartree): -380.82209
Enthalpy at 298.15 K (Hartree): -380.821146
Free energy at 298.15 K (Hartree): -380.860263
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1714.134332341
Atomization energy at 298.15 K (kcal/mol): -1724.933762231
Atomization enthalpy at 298.15 K (kcal/mol): -1734.416678239
Atomization free energy at 298.15 K (kcal/mol): -1597.533747506