Molecule SMILES: CNc1nc(no1)OC
Rotational constants A, B, C (GHz): 6.63675, 0.90265, 0.80364
Dipole moment mu (Debye): 2.2806
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1403.6891
Zero-point vibrational energy (Hartree): 0.12448
Internal energy at 0 K (Hartree): -471.203765
Internal energy at 298.15 K (Hartree): -471.194843
Enthalpy at 298.15 K (Hartree): -471.193899
Free energy at 298.15 K (Hartree): -471.237871
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1527.372593725
Atomization energy at 298.15 K (kcal/mol): -1535.993312367
Atomization enthalpy at 298.15 K (kcal/mol): -1544.88323237
Atomization free energy at 298.15 K (kcal/mol): -1418.395615731