Molecule SMILES: Cc1c(c(nn1C)O)N
Rotational constants A, B, C (GHz): 2.33793, 1.61178, 0.97076
Dipole moment mu (Debye): 1.2695
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1199.4549
Zero-point vibrational energy (Hartree): 0.147685
Internal energy at 0 K (Hartree): -435.289904
Internal energy at 298.15 K (Hartree): -435.280044
Enthalpy at 298.15 K (Hartree): -435.2791
Free energy at 298.15 K (Hartree): -435.325017
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -1717.758824325
Atomization energy at 298.15 K (kcal/mol): -1727.568672522
Atomization enthalpy at 298.15 K (kcal/mol): -1737.644584535
Atomization free energy at 298.15 K (kcal/mol): -1596.298809794