Molecule SMILES: CC12C3C4C(N14)C23C#C
Rotational constants A, B, C (GHz): 2.92658, 1.65959, 1.28577
Dipole moment mu (Debye): 1.3276
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 998.4488
Zero-point vibrational energy (Hartree): 0.122343
Internal energy at 0 K (Hartree): -363.464015
Internal energy at 298.15 K (Hartree): -363.456302
Enthalpy at 298.15 K (Hartree): -363.455358
Free energy at 298.15 K (Hartree): -363.495919
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1634.0754791031
Atomization energy at 298.15 K (kcal/mol): -1643.4573661621
Atomization enthalpy at 298.15 K (kcal/mol): -1652.347286165
Atomization free energy at 298.15 K (kcal/mol): -1524.8449874731