Molecule SMILES: N#CC1CC2=CC=NN12
Rotational constants A, B, C (GHz): 4.17777, 1.28026, 1.059
Dipole moment mu (Debye): 4.4098
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1074.3091
Zero-point vibrational energy (Hartree): 0.103659
Internal energy at 0 K (Hartree): -395.71802
Internal energy at 298.15 K (Hartree): -395.711063
Enthalpy at 298.15 K (Hartree): -395.710119
Free energy at 298.15 K (Hartree): -395.750099
Heat capacity at 298.15 K (cal/mol K): 25.615
Atomization energy at 0 K (kcal/mol): -1496.2575599601
Atomization energy at 298.15 K (kcal/mol): -1504.3354833171
Atomization enthalpy at 298.15 K (kcal/mol): -1512.03941131
Atomization free energy at 298.15 K (kcal/mol): -1399.891630339