Molecule SMILES: C#CC1CNC1C#N
Rotational constants A, B, C (GHz): 2.54205, 2.19116, 1.32061
Dipole moment mu (Debye): 4.6547
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 904.1449
Zero-point vibrational energy (Hartree): 0.107209
Internal energy at 0 K (Hartree): -341.530357
Internal energy at 298.15 K (Hartree): -341.52276
Enthalpy at 298.15 K (Hartree): -341.521816
Free energy at 298.15 K (Hartree): -341.562548
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1430.949560785
Atomization energy at 298.15 K (kcal/mol): -1438.6258783821
Atomization enthalpy at 298.15 K (kcal/mol): -1446.330433884
Atomization free energy at 298.15 K (kcal/mol): -1337.40365661