Molecule SMILES: C(#N)c1c(noc1N)N
Rotational constants A, B, C (GHz): 2.07878, 1.91111, 0.99697
Dipole moment mu (Debye): 1.9465
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1081.3407
Zero-point vibrational energy (Hartree): 0.090534
Internal energy at 0 K (Hartree): -448.946642
Internal energy at 298.15 K (Hartree): -448.938528
Enthalpy at 298.15 K (Hartree): -448.937583
Free energy at 298.15 K (Hartree): -448.979137
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1354.439898451
Atomization energy at 298.15 K (kcal/mol): -1360.901986133
Atomization enthalpy at 298.15 K (kcal/mol): -1368.012290612
Atomization free energy at 298.15 K (kcal/mol): -1264.456362869