Molecule SMILES: C1Cc2c([nH]nn2)OC1
Rotational constants A, B, C (GHz): 3.5006, 1.61289, 1.1464
Dipole moment mu (Debye): 4.5884
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1013.3377
Zero-point vibrational energy (Hartree): 0.128405
Internal energy at 0 K (Hartree): -434.073616
Internal energy at 298.15 K (Hartree): -434.066907
Enthalpy at 298.15 K (Hartree): -434.065963
Free energy at 298.15 K (Hartree): -434.104702
Heat capacity at 298.15 K (cal/mol K): 26.474
Atomization energy at 0 K (kcal/mol): -1582.3787776471
Atomization energy at 298.15 K (kcal/mol): -1592.388801215
Atomization enthalpy at 298.15 K (kcal/mol): -1601.278721218
Atomization free energy at 298.15 K (kcal/mol): -1471.7627461451