Molecule SMILES: N#CC1C2CN=CN12
Rotational constants A, B, C (GHz): 3.70865, 2.08774, 1.89228
Dipole moment mu (Debye): 3.7365
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 732.431
Zero-point vibrational energy (Hartree): 0.097593
Internal energy at 0 K (Hartree): -357.629807
Internal energy at 298.15 K (Hartree): -357.623593
Enthalpy at 298.15 K (Hartree): -357.622648
Free energy at 298.15 K (Hartree): -357.660236
Heat capacity at 298.15 K (cal/mol K): 23.123
Atomization energy at 0 K (kcal/mol): -1344.7511594911
Atomization energy at 298.15 K (kcal/mol): -1352.4061417821
Atomization enthalpy at 298.15 K (kcal/mol): -1359.51707377
Atomization free energy at 298.15 K (kcal/mol): -1256.476958425