Molecule SMILES: Cc1cnc(nc1O)N
Rotational constants A, B, C (GHz): 3.18148, 1.4209, 0.98867
Dipole moment mu (Debye): 1.3233
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1149.0511
Zero-point vibrational energy (Hartree): 0.126439
Internal energy at 0 K (Hartree): -434.158282
Internal energy at 298.15 K (Hartree): -434.150159
Enthalpy at 298.15 K (Hartree): -434.149215
Free energy at 298.15 K (Hartree): -434.190738
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1635.507454641
Atomization energy at 298.15 K (kcal/mol): -1644.630180483
Atomization enthalpy at 298.15 K (kcal/mol): -1653.520100486
Atomization free energy at 298.15 K (kcal/mol): -1525.751110469