Molecule SMILES: Cn1ncc(n1)COC
Rotational constants A, B, C (GHz): 6.27641, 0.79609, 0.72229
Dipole moment mu (Debye): 1.1948
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1576.4266
Zero-point vibrational energy (Hartree): 0.147781
Internal energy at 0 K (Hartree): -435.260237
Internal energy at 298.15 K (Hartree): -435.250842
Enthalpy at 298.15 K (Hartree): -435.249898
Free energy at 298.15 K (Hartree): -435.296807
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1699.142514822
Atomization energy at 298.15 K (kcal/mol): -1709.244154704
Atomization enthalpy at 298.15 K (kcal/mol): -1719.320066717
Atomization free energy at 298.15 K (kcal/mol): -1578.596780904