Molecule SMILES: Cn1c(nc(n1)O)N
Rotational constants A, B, C (GHz): 3.92024, 1.86028, 1.27432
Dipole moment mu (Debye): 4.1262
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 899.454
Zero-point vibrational energy (Hartree): 0.109119
Internal energy at 0 K (Hartree): -412.071645
Internal energy at 298.15 K (Hartree): -412.064014
Enthalpy at 298.15 K (Hartree): -412.06307
Free energy at 298.15 K (Hartree): -412.103444
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1336.385837012
Atomization energy at 298.15 K (kcal/mol): -1344.038936776
Atomization enthalpy at 298.15 K (kcal/mol): -1351.743492278
Atomization free energy at 298.15 K (kcal/mol): -1241.721711799