Molecule SMILES: C#CC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 5.89599, 0.95153, 0.89653
Dipole moment mu (Debye): 1.681
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1277.0021
Zero-point vibrational energy (Hartree): 0.12259
Internal energy at 0 K (Hartree): -363.496307
Internal energy at 298.15 K (Hartree): -363.487927
Enthalpy at 298.15 K (Hartree): -363.486982
Free energy at 298.15 K (Hartree): -363.529137
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1654.338999731
Atomization energy at 298.15 K (kcal/mol): -1663.3023382871
Atomization enthalpy at 298.15 K (kcal/mol): -1672.191630781
Atomization free energy at 298.15 K (kcal/mol): -1545.6895814351