Molecule SMILES: CNc1c([nH]cn1)OC
Rotational constants A, B, C (GHz): 2.22141, 1.53419, 0.95948
Dipole moment mu (Debye): 2.4386
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1234.4528
Zero-point vibrational energy (Hartree): 0.148317
Internal energy at 0 K (Hartree): -435.277244
Internal energy at 298.15 K (Hartree): -435.267866
Enthalpy at 298.15 K (Hartree): -435.266922
Free energy at 298.15 K (Hartree): -435.312391
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1709.814560385
Atomization energy at 298.15 K (kcal/mol): -1719.9268679201
Atomization enthalpy at 298.15 K (kcal/mol): -1730.002779933
Atomization free energy at 298.15 K (kcal/mol): -1588.37588116