Molecule SMILES: C#CC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.11524, 1.96676, 1.62387
Dipole moment mu (Debye): 1.4459
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 805.8539
Zero-point vibrational energy (Hartree): 0.118311
Internal energy at 0 K (Hartree): -325.387942
Internal energy at 298.15 K (Hartree): -325.381311
Enthalpy at 298.15 K (Hartree): -325.380367
Free energy at 298.15 K (Hartree): -325.418391
Heat capacity at 298.15 K (cal/mol K): 26.597
Atomization energy at 0 K (kcal/mol): -1490.1870378941
Atomization energy at 298.15 K (kcal/mol): -1499.3587094381
Atomization enthalpy at 298.15 K (kcal/mol): -1507.656260945
Atomization free energy at 298.15 K (kcal/mol): -1389.170639074