Molecule SMILES: c1cnc(c(n1)CO)O
Rotational constants A, B, C (GHz): 2.65291, 1.56825, 0.99164
Dipole moment mu (Debye): 2.9485
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1112.6843
Zero-point vibrational energy (Hartree): 0.11424
Internal energy at 0 K (Hartree): -454.000289
Internal energy at 298.15 K (Hartree): -453.992666
Enthalpy at 298.15 K (Hartree): -453.991722
Free energy at 298.15 K (Hartree): -454.032744
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1548.6363636991
Atomization energy at 298.15 K (kcal/mol): -1557.184291297
Atomization enthalpy at 298.15 K (kcal/mol): -1565.481215295
Atomization free energy at 298.15 K (kcal/mol): -1445.616956151