Molecule SMILES: c1coc2n1c(cn2)N
Rotational constants A, B, C (GHz): 3.45165, 1.74238, 1.16513
Dipole moment mu (Debye): 3.7689
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 968.6838
Zero-point vibrational energy (Hartree): 0.104115
Internal energy at 0 K (Hartree): -432.892154
Internal energy at 298.15 K (Hartree): -432.8852
Enthalpy at 298.15 K (Hartree): -432.884256
Free energy at 298.15 K (Hartree): -432.923793
Heat capacity at 298.15 K (cal/mol K): 26.391
Atomization energy at 0 K (kcal/mol): -1468.852359403
Atomization energy at 298.15 K (kcal/mol): -1476.931537778
Atomization enthalpy at 298.15 K (kcal/mol): -1484.635465771
Atomization free energy at 298.15 K (kcal/mol): -1371.95430215