Molecule SMILES: Cc1c(nc(o1)OC)N
Rotational constants A, B, C (GHz): 3.26632, 1.1938, 0.88493
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1298.0233
Zero-point vibrational energy (Hartree): 0.135641
Internal energy at 0 K (Hartree): -455.179317
Internal energy at 298.15 K (Hartree): -455.169936
Enthalpy at 298.15 K (Hartree): -455.168992
Free energy at 298.15 K (Hartree): -455.213667
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1660.635425037
Atomization energy at 298.15 K (kcal/mol): -1669.8572973011
Atomization enthalpy at 298.15 K (kcal/mol): -1679.340213309
Atomization free energy at 298.15 K (kcal/mol): -1545.434185272