Molecule SMILES: C#CC1CC2NC12C#C
Rotational constants A, B, C (GHz): 2.42715, 1.44424, 1.09199
Dipole moment mu (Debye): 1.8642
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1132.6977
Zero-point vibrational energy (Hartree): 0.122549
Internal energy at 0 K (Hartree): -363.496252
Internal energy at 298.15 K (Hartree): -363.487879
Enthalpy at 298.15 K (Hartree): -363.486934
Free energy at 298.15 K (Hartree): -363.529101
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1654.3044867361
Atomization energy at 298.15 K (kcal/mol): -1663.2722178551
Atomization enthalpy at 298.15 K (kcal/mol): -1672.161510349
Atomization free energy at 298.15 K (kcal/mol): -1545.6669911111