Molecule SMILES: N#CC1C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.14152, 1.72943, 1.5361
Dipole moment mu (Debye): 4.2687
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 884.2162
Zero-point vibrational energy (Hartree): 0.114868
Internal energy at 0 K (Hartree): -379.630403
Internal energy at 298.15 K (Hartree): -379.623915
Enthalpy at 298.15 K (Hartree): -379.622971
Free energy at 298.15 K (Hartree): -379.661232
Heat capacity at 298.15 K (cal/mol K): 25.945
Atomization energy at 0 K (kcal/mol): -1589.881275251
Atomization energy at 298.15 K (kcal/mol): -1599.1426805821
Atomization enthalpy at 298.15 K (kcal/mol): -1607.43960458
Atomization free energy at 298.15 K (kcal/mol): -1486.353585413