Molecule SMILES: c1c(c(no1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.77692, 1.47386, 0.99801
Dipole moment mu (Debye): 2.599
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1118.1275
Zero-point vibrational energy (Hartree): 0.115208
Internal energy at 0 K (Hartree): -450.129304
Internal energy at 298.15 K (Hartree): -450.121399
Enthalpy at 298.15 K (Hartree): -450.120455
Free energy at 298.15 K (Hartree): -450.161746
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1468.719327495
Atomization energy at 298.15 K (kcal/mol): -1477.089670046
Atomization enthalpy at 298.15 K (kcal/mol): -1485.386594044
Atomization free energy at 298.15 K (kcal/mol): -1365.331572164