Molecule SMILES: N#CC12CCC3C(N1)C23
Rotational constants A, B, C (GHz): 3.39487, 1.52564, 1.30776
Dipole moment mu (Debye): 4.9917
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 986.9325
Zero-point vibrational energy (Hartree): 0.13913
Internal energy at 0 K (Hartree): -380.850412
Internal energy at 298.15 K (Hartree): -380.84353
Enthalpy at 298.15 K (Hartree): -380.842586
Free energy at 298.15 K (Hartree): -380.88155
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1727.596282918
Atomization energy at 298.15 K (kcal/mol): -1738.387555191
Atomization enthalpy at 298.15 K (kcal/mol): -1747.870471199
Atomization free energy at 298.15 K (kcal/mol): -1610.891531589