Molecule SMILES: N#CC1CC2=CN=NN12
Rotational constants A, B, C (GHz): 4.19836, 1.28201, 1.06773
Dipole moment mu (Debye): 5.2638
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1051.4544
Zero-point vibrational energy (Hartree): 0.091406
Internal energy at 0 K (Hartree): -411.749968
Internal energy at 298.15 K (Hartree): -411.743151
Enthalpy at 298.15 K (Hartree): -411.742207
Free energy at 298.15 K (Hartree): -411.781807
Heat capacity at 298.15 K (cal/mol K): 24.792
Atomization energy at 0 K (kcal/mol): -1367.7010461481
Atomization energy at 298.15 K (kcal/mol): -1374.9776405121
Atomization enthalpy at 298.15 K (kcal/mol): -1382.0885725
Atomization free energy at 298.15 K (kcal/mol): -1277.5618883341