Molecule SMILES: C#CC12CC3C4C3N1C24
Rotational constants A, B, C (GHz): 4.50138, 1.47314, 1.31732
Dipole moment mu (Debye): 2.1216
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 961.467
Zero-point vibrational energy (Hartree): 0.125117
Internal energy at 0 K (Hartree): -363.517928
Internal energy at 298.15 K (Hartree): -363.511298
Enthalpy at 298.15 K (Hartree): -363.510354
Free energy at 298.15 K (Hartree): -363.548627
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1667.90637182
Atomization energy at 298.15 K (kcal/mol): -1677.9678511261
Atomization enthalpy at 298.15 K (kcal/mol): -1686.857771129
Atomization free energy at 298.15 K (kcal/mol): -1557.9197318451