Molecule SMILES: C#CC12CCN1C2C#N
Rotational constants A, B, C (GHz): 3.1011, 1.30252, 1.10638
Dipole moment mu (Debye): 3.0567
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1097.7915
Zero-point vibrational energy (Hartree): 0.112093
Internal energy at 0 K (Hartree): -379.599935
Internal energy at 298.15 K (Hartree): -379.59196
Enthalpy at 298.15 K (Hartree): -379.591016
Free energy at 298.15 K (Hartree): -379.632422
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1570.7623310391
Atomization energy at 298.15 K (kcal/mol): -1579.090630487
Atomization enthalpy at 298.15 K (kcal/mol): -1587.387554485
Atomization free energy at 298.15 K (kcal/mol): -1468.2750511231