Molecule SMILES: COc1c([nH]c(n1)N)N
Rotational constants A, B, C (GHz): 2.2704, 1.48493, 0.90883
Dipole moment mu (Debye): 1.6525
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.1684
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1250.3756
Zero-point vibrational energy (Hartree): 0.137071
Internal energy at 0 K (Hartree): -451.347726
Internal energy at 298.15 K (Hartree): -451.338188
Enthalpy at 298.15 K (Hartree): -451.337244
Free energy at 298.15 K (Hartree): -451.382219
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1605.438478379
Atomization energy at 298.15 K (kcal/mol): -1614.561204221
Atomization enthalpy at 298.15 K (kcal/mol): -1624.044120229
Atomization free energy at 298.15 K (kcal/mol): -1489.966782235