Molecule SMILES: c1c(oc2n1cnn2)N
Rotational constants A, B, C (GHz): 5.56375, 1.35007, 1.08775
Dipole moment mu (Debye): 7.4862
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1010.5596
Zero-point vibrational energy (Hartree): 0.092021
Internal energy at 0 K (Hartree): -448.929637
Internal energy at 298.15 K (Hartree): -448.922942
Enthalpy at 298.15 K (Hartree): -448.921997
Free energy at 298.15 K (Hartree): -448.960603
Heat capacity at 298.15 K (cal/mol K): 25.775
Atomization energy at 0 K (kcal/mol): -1343.769107906
Atomization energy at 298.15 K (kcal/mol): -1351.121630859
Atomization enthalpy at 298.15 K (kcal/mol): -1358.231935338
Atomization free energy at 298.15 K (kcal/mol): -1252.826111063