Molecule SMILES: C#CC12CC(N1)C2C#N
Rotational constants A, B, C (GHz): 2.33027, 1.61539, 1.12519
Dipole moment mu (Debye): 5.3558
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1072.5438
Zero-point vibrational energy (Hartree): 0.112813
Internal energy at 0 K (Hartree): -379.574031
Internal energy at 298.15 K (Hartree): -379.566386
Enthalpy at 298.15 K (Hartree): -379.565442
Free energy at 298.15 K (Hartree): -379.606249
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1554.507337903
Atomization energy at 298.15 K (kcal/mol): -1563.0427153211
Atomization enthalpy at 298.15 K (kcal/mol): -1571.339639319
Atomization free energy at 298.15 K (kcal/mol): -1451.8512580661