Molecule SMILES: N#CC12C3NC1C1C3N21
Rotational constants A, B, C (GHz): 3.52856, 1.68442, 1.47138
Dipole moment mu (Debye): 5.4503
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 877.4216
Zero-point vibrational energy (Hartree): 0.103621
Internal energy at 0 K (Hartree): -395.636946
Internal energy at 298.15 K (Hartree): -395.630892
Enthalpy at 298.15 K (Hartree): -395.629948
Free energy at 298.15 K (Hartree): -395.667401
Heat capacity at 298.15 K (cal/mol K): 24.338
Atomization energy at 0 K (kcal/mol): -1445.382895294
Atomization energy at 298.15 K (kcal/mol): -1454.0274592781
Atomization enthalpy at 298.15 K (kcal/mol): -1461.731387271
Atomization free energy at 298.15 K (kcal/mol): -1347.997891057