Molecule SMILES: Cc1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.66294, 1.81164, 1.23163
Dipole moment mu (Debye): 1.223
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 954.9415
Zero-point vibrational energy (Hartree): 0.119834
Internal energy at 0 K (Hartree): -396.016535
Internal energy at 298.15 K (Hartree): -396.008445
Enthalpy at 298.15 K (Hartree): -396.007501
Free energy at 298.15 K (Hartree): -396.048743
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1450.407987366
Atomization energy at 298.15 K (kcal/mol): -1458.662240752
Atomization enthalpy at 298.15 K (kcal/mol): -1466.959792259
Atomization free energy at 298.15 K (kcal/mol): -1349.623139367