Molecule SMILES: Cc1c(nc(cn1)O)N
Rotational constants A, B, C (GHz): 3.12113, 1.42594, 0.98544
Dipole moment mu (Debye): 3.1648
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1148.2376
Zero-point vibrational energy (Hartree): 0.125828
Internal energy at 0 K (Hartree): -434.142323
Internal energy at 298.15 K (Hartree): -434.134294
Enthalpy at 298.15 K (Hartree): -434.13335
Free energy at 298.15 K (Hartree): -434.174497
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1625.49303851
Atomization energy at 298.15 K (kcal/mol): -1634.674750198
Atomization enthalpy at 298.15 K (kcal/mol): -1643.564670201
Atomization free energy at 298.15 K (kcal/mol): -1515.5597368