Molecule SMILES: c1cnc(nc1O)O
Rotational constants A, B, C (GHz): 3.92085, 2.03874, 1.3413
Dipole moment mu (Debye): 2.4027
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 823.7481
Zero-point vibrational energy (Hartree): 0.086941
Internal energy at 0 K (Hartree): -414.740464
Internal energy at 298.15 K (Hartree): -414.734501
Enthalpy at 298.15 K (Hartree): -414.733557
Free energy at 298.15 K (Hartree): -414.770508
Heat capacity at 298.15 K (cal/mol K): 23.067
Atomization energy at 0 K (kcal/mol): -1289.784508636
Atomization energy at 298.15 K (kcal/mol): -1296.707815433
Atomization enthalpy at 298.15 K (kcal/mol): -1303.226378925
Atomization free energy at 298.15 K (kcal/mol): -1207.750257066