Molecule SMILES: Cc1cnc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.14233, 1.4306, 0.98906
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1135.1556
Zero-point vibrational energy (Hartree): 0.113585
Internal energy at 0 K (Hartree): -454.020169
Internal energy at 298.15 K (Hartree): -454.012344
Enthalpy at 298.15 K (Hartree): -454.011399
Free energy at 298.15 K (Hartree): -454.052526
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1561.1112426191
Atomization energy at 298.15 K (kcal/mol): -1569.532413399
Atomization enthalpy at 298.15 K (kcal/mol): -1577.828709888
Atomization free energy at 298.15 K (kcal/mol): -1458.030339189