Molecule SMILES: C#CC1CN1CC#N
Rotational constants A, B, C (GHz): 4.81324, 1.20487, 1.04393
Dipole moment mu (Debye): 4.1657
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1075.5724
Zero-point vibrational energy (Hartree): 0.105807
Internal energy at 0 K (Hartree): -341.523783
Internal energy at 298.15 K (Hartree): -341.515885
Enthalpy at 298.15 K (Hartree): -341.51494
Free energy at 298.15 K (Hartree): -341.556554
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1426.824316619
Atomization energy at 298.15 K (kcal/mol): -1434.3117540071
Atomization enthalpy at 298.15 K (kcal/mol): -1442.015682
Atomization free energy at 298.15 K (kcal/mol): -1333.6423676641