Molecule SMILES: c1coc2n1c(nn2)N
Rotational constants A, B, C (GHz): 3.64425, 1.73399, 1.17848
Dipole moment mu (Debye): 5.9923
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 943.2115
Zero-point vibrational energy (Hartree): 0.092396
Internal energy at 0 K (Hartree): -448.928413
Internal energy at 298.15 K (Hartree): -448.92185
Enthalpy at 298.15 K (Hartree): -448.920906
Free energy at 298.15 K (Hartree): -448.959264
Heat capacity at 298.15 K (cal/mol K): 25.335
Atomization energy at 0 K (kcal/mol): -1343.00103689
Atomization energy at 298.15 K (kcal/mol): -1350.436391031
Atomization enthalpy at 298.15 K (kcal/mol): -1357.547323019
Atomization free energy at 298.15 K (kcal/mol): -1251.985876512