Molecule SMILES: c1cnc(c(c1O)O)N
Rotational constants A, B, C (GHz): 2.40349, 1.86008, 1.05205
Dipole moment mu (Debye): 2.3223
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1057.1956
Zero-point vibrational energy (Hartree): 0.114776
Internal energy at 0 K (Hartree): -454.013143
Internal energy at 298.15 K (Hartree): -454.005339
Enthalpy at 298.15 K (Hartree): -454.004394
Free energy at 298.15 K (Hartree): -454.045118
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1556.702364385
Atomization energy at 298.15 K (kcal/mol): -1565.136712854
Atomization enthalpy at 298.15 K (kcal/mol): -1573.433009343
Atomization free energy at 298.15 K (kcal/mol): -1453.381752517