Molecule SMILES: c1cnc(c(c1O)N)N
Rotational constants A, B, C (GHz): 2.38886, 1.84824, 1.04559
Dipole moment mu (Debye): 2.0849
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1078.7543
Zero-point vibrational energy (Hartree): 0.127341
Internal energy at 0 K (Hartree): -434.134844
Internal energy at 298.15 K (Hartree): -434.126884
Enthalpy at 298.15 K (Hartree): -434.125939
Free energy at 298.15 K (Hartree): -434.16672
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1620.799898699
Atomization energy at 298.15 K (kcal/mol): -1630.0249085081
Atomization enthalpy at 298.15 K (kcal/mol): -1638.914201002
Atomization free energy at 298.15 K (kcal/mol): -1510.679599307