Molecule SMILES: Cn1c(nc(n1)O)CO
Rotational constants A, B, C (GHz): 3.21739, 1.21893, 0.9314
Dipole moment mu (Debye): 2.2437
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1211.8249
Zero-point vibrational energy (Hartree): 0.125431
Internal energy at 0 K (Hartree): -471.229067
Internal energy at 298.15 K (Hartree): -471.220383
Enthalpy at 298.15 K (Hartree): -471.219439
Free energy at 298.15 K (Hartree): -471.262679
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1543.249826443
Atomization energy at 298.15 K (kcal/mol): -1552.019892227
Atomization enthalpy at 298.15 K (kcal/mol): -1560.90981223
Atomization free energy at 298.15 K (kcal/mol): -1433.962859003