Molecule SMILES: C#CC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.02062, 1.89472, 1.21337
Dipole moment mu (Debye): 1.1926
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1044.7668
Zero-point vibrational energy (Hartree): 0.122543
Internal energy at 0 K (Hartree): -363.488187
Internal energy at 298.15 K (Hartree): -363.479903
Enthalpy at 298.15 K (Hartree): -363.478959
Free energy at 298.15 K (Hartree): -363.520988
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1649.243626651
Atomization energy at 298.15 K (kcal/mol): -1658.267206071
Atomization enthalpy at 298.15 K (kcal/mol): -1667.157126074
Atomization free energy at 298.15 K (kcal/mol): -1540.5760105941