Molecule SMILES: c1c(nc(cn1)O)N
Rotational constants A, B, C (GHz): 3.7829, 2.02866, 1.3216
Dipole moment mu (Debye): 3.2469
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 851.9335
Zero-point vibrational energy (Hartree): 0.098285
Internal energy at 0 K (Hartree): -394.846097
Internal energy at 298.15 K (Hartree): -394.839643
Enthalpy at 298.15 K (Hartree): -394.838699
Free energy at 298.15 K (Hartree): -394.876398
Heat capacity at 298.15 K (cal/mol K): 25.301
Atomization energy at 0 K (kcal/mol): -1343.799228338
Atomization energy at 298.15 K (kcal/mol): -1351.3029809601
Atomization enthalpy at 298.15 K (kcal/mol): -1358.414540457
Atomization free energy at 298.15 K (kcal/mol): -1255.188682448