Molecule SMILES: CNc1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.34134, 1.15557, 0.87001
Dipole moment mu (Debye): 2.4806
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1309.6016
Zero-point vibrational energy (Hartree): 0.137452
Internal energy at 0 K (Hartree): -451.352927
Internal energy at 298.15 K (Hartree): -451.343709
Enthalpy at 298.15 K (Hartree): -451.342764
Free energy at 298.15 K (Hartree): -451.386635
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1608.702152688
Atomization energy at 298.15 K (kcal/mol): -1618.02568141
Atomization enthalpy at 298.15 K (kcal/mol): -1627.507969909
Atomization free energy at 298.15 K (kcal/mol): -1492.737861979