Molecule SMILES: c1cnc(nc1N)O
Rotational constants A, B, C (GHz): 3.96314, 2.00907, 1.33388
Dipole moment mu (Debye): 3.0127
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 846.5854
Zero-point vibrational energy (Hartree): 0.098916
Internal energy at 0 K (Hartree): -394.862027
Internal energy at 298.15 K (Hartree): -394.855607
Enthalpy at 298.15 K (Hartree): -394.854662
Free energy at 298.15 K (Hartree): -394.892336
Heat capacity at 298.15 K (cal/mol K): 24.995
Atomization energy at 0 K (kcal/mol): -1353.795446708
Atomization energy at 298.15 K (kcal/mol): -1361.320534636
Atomization enthalpy at 298.15 K (kcal/mol): -1368.431466624
Atomization free energy at 298.15 K (kcal/mol): -1265.18992089