Molecule SMILES: CC#CC1NCC1C#N
Rotational constants A, B, C (GHz): 2.47044, 1.11827, 0.83742
Dipole moment mu (Debye): 4.3354
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1395.6484
Zero-point vibrational energy (Hartree): 0.135543
Internal energy at 0 K (Hartree): -380.832484
Internal energy at 298.15 K (Hartree): -380.823042
Enthalpy at 298.15 K (Hartree): -380.822098
Free energy at 298.15 K (Hartree): -380.868659
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1716.3463015661
Atomization energy at 298.15 K (kcal/mol): -1725.531150799
Atomization enthalpy at 298.15 K (kcal/mol): -1735.014066807
Atomization free energy at 298.15 K (kcal/mol): -1602.80231307