Molecule SMILES: CNc1cnc(o1)OC
Rotational constants A, B, C (GHz): 4.86025, 0.94271, 0.83032
Dipole moment mu (Debye): 0.9416
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1398.7562
Zero-point vibrational energy (Hartree): 0.136162
Internal energy at 0 K (Hartree): -455.161431
Internal energy at 298.15 K (Hartree): -455.152455
Enthalpy at 298.15 K (Hartree): -455.151511
Free energy at 298.15 K (Hartree): -455.195844
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1649.411799063
Atomization energy at 298.15 K (kcal/mol): -1658.887812472
Atomization enthalpy at 298.15 K (kcal/mol): -1668.3707284801
Atomization free energy at 298.15 K (kcal/mol): -1534.250092365