Molecule SMILES: N#CC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.89843, 1.45911, 1.35688
Dipole moment mu (Debye): 4.7104
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 961.0799
Zero-point vibrational energy (Hartree): 0.127001
Internal energy at 0 K (Hartree): -363.58911
Internal energy at 298.15 K (Hartree): -363.582755
Enthalpy at 298.15 K (Hartree): -363.581811
Free energy at 298.15 K (Hartree): -363.619765
Heat capacity at 298.15 K (cal/mol K): 26.193
Atomization energy at 0 K (kcal/mol): -1712.573717458
Atomization energy at 298.15 K (kcal/mol): -1722.8077617391
Atomization enthalpy at 298.15 K (kcal/mol): -1731.697681742
Atomization free energy at 298.15 K (kcal/mol): -1602.559467087