Molecule SMILES: c1cnc(c(c1O)O)O
Rotational constants A, B, C (GHz): 2.42748, 1.86862, 1.05585
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1035.0339
Zero-point vibrational energy (Hartree): 0.102384
Internal energy at 0 K (Hartree): -473.897259
Internal energy at 298.15 K (Hartree): -473.889725
Enthalpy at 298.15 K (Hartree): -473.88878
Free energy at 298.15 K (Hartree): -473.928886
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1496.2550499241
Atomization energy at 298.15 K (kcal/mol): -1503.970273079
Atomization enthalpy at 298.15 K (kcal/mol): -1511.673573563
Atomization free energy at 298.15 K (kcal/mol): -1399.453629057