Molecule SMILES: CC1=NCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.30552, 1.7451, 1.44019
Dipole moment mu (Debye): 3.5274
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 979.563
Zero-point vibrational energy (Hartree): 0.125133
Internal energy at 0 K (Hartree): -396.932055
Internal energy at 298.15 K (Hartree): -396.924199
Enthalpy at 298.15 K (Hartree): -396.923255
Free energy at 298.15 K (Hartree): -396.964537
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1630.223828861
Atomization energy at 298.15 K (kcal/mol): -1639.514727115
Atomization enthalpy at 298.15 K (kcal/mol): -1648.404647118
Atomization free energy at 298.15 K (kcal/mol): -1520.739823595