Molecule SMILES: CNc1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.08804, 1.25551, 0.9482
Dipole moment mu (Debye): 2.7329
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1233.278
Zero-point vibrational energy (Hartree): 0.137093
Internal energy at 0 K (Hartree): -451.3054
Internal energy at 298.15 K (Hartree): -451.29614
Enthalpy at 298.15 K (Hartree): -451.295196
Free energy at 298.15 K (Hartree): -451.340214
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1578.878532445
Atomization energy at 298.15 K (kcal/mol): -1588.175705789
Atomization enthalpy at 298.15 K (kcal/mol): -1597.658621797
Atomization free energy at 298.15 K (kcal/mol): -1463.60826669