Molecule SMILES: Cc1nc(nc(n1)O)N
Rotational constants A, B, C (GHz): 2.01338, 1.96943, 1.00175
Dipole moment mu (Debye): 1.4324
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1122.1737
Zero-point vibrational energy (Hartree): 0.114261
Internal energy at 0 K (Hartree): -450.226784
Internal energy at 298.15 K (Hartree): -450.218327
Enthalpy at 298.15 K (Hartree): -450.217383
Free energy at 298.15 K (Hartree): -450.260706
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1529.888904815
Atomization energy at 298.15 K (kcal/mol): -1537.912862398
Atomization enthalpy at 298.15 K (kcal/mol): -1546.209786396
Atomization free energy at 298.15 K (kcal/mol): -1427.429862804