Molecule SMILES: Cc1c(cnc(n1)O)O
Rotational constants A, B, C (GHz): 3.12399, 1.42386, 0.98409
Dipole moment mu (Debye): 2.3603
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1127.7428
Zero-point vibrational energy (Hartree): 0.113267
Internal energy at 0 K (Hartree): -454.017233
Internal energy at 298.15 K (Hartree): -454.009224
Enthalpy at 298.15 K (Hartree): -454.008279
Free energy at 298.15 K (Hartree): -454.049686
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1559.268876195
Atomization energy at 298.15 K (kcal/mol): -1567.574585319
Atomization enthalpy at 298.15 K (kcal/mol): -1575.870881808
Atomization free energy at 298.15 K (kcal/mol): -1456.248213629