Molecule SMILES: Cc1c(nc(cn1)N)O
Rotational constants A, B, C (GHz): 3.14925, 1.4232, 0.98688
Dipole moment mu (Debye): 2.7341
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1152.0221
Zero-point vibrational energy (Hartree): 0.125619
Internal energy at 0 K (Hartree): -434.142828
Internal energy at 298.15 K (Hartree): -434.134623
Enthalpy at 298.15 K (Hartree): -434.133679
Free energy at 298.15 K (Hartree): -434.17542
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1625.809930555
Atomization energy at 298.15 K (kcal/mol): -1634.881200659
Atomization enthalpy at 298.15 K (kcal/mol): -1643.771120662
Atomization free energy at 298.15 K (kcal/mol): -1516.138927607