Molecule SMILES: C1C2CC3=CN=NN3C12
Rotational constants A, B, C (GHz): 3.97958, 1.64424, 1.28285
Dipole moment mu (Debye): 5.3743
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 950.2864
Zero-point vibrational energy (Hartree): 0.128493
Internal energy at 0 K (Hartree): -396.920351
Internal energy at 298.15 K (Hartree): -396.91415
Enthalpy at 298.15 K (Hartree): -396.913206
Free energy at 298.15 K (Hartree): -396.950891
Heat capacity at 298.15 K (cal/mol K): 25.086
Atomization energy at 0 K (kcal/mol): -1622.879463525
Atomization energy at 298.15 K (kcal/mol): -1633.2088891741
Atomization enthalpy at 298.15 K (kcal/mol): -1642.098809177
Atomization free energy at 298.15 K (kcal/mol): -1512.1768357811