Molecule SMILES: CC#CC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.16659, 1.19887, 0.87938
Dipole moment mu (Debye): 5.2531
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1366.6337
Zero-point vibrational energy (Hartree): 0.135156
Internal energy at 0 K (Hartree): -380.831063
Internal energy at 298.15 K (Hartree): -380.821517
Enthalpy at 298.15 K (Hartree): -380.820573
Free energy at 298.15 K (Hartree): -380.867432
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -1715.454611277
Atomization energy at 298.15 K (kcal/mol): -1724.574199574
Atomization enthalpy at 298.15 K (kcal/mol): -1734.057115582
Atomization free energy at 298.15 K (kcal/mol): -1602.0323595271