Molecule SMILES: c1cnc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.35741, 2.50878, 1.43586
Dipole moment mu (Debye): 0.8211
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 781.2638
Zero-point vibrational energy (Hartree): 0.086313
Internal energy at 0 K (Hartree): -414.723374
Internal energy at 298.15 K (Hartree): -414.717311
Enthalpy at 298.15 K (Hartree): -414.716367
Free energy at 298.15 K (Hartree): -414.753449
Heat capacity at 298.15 K (cal/mol K): 23.475
Atomization energy at 0 K (kcal/mol): -1279.060379826
Atomization energy at 298.15 K (kcal/mol): -1285.920935723
Atomization enthalpy at 298.15 K (kcal/mol): -1292.439499215
Atomization free energy at 298.15 K (kcal/mol): -1197.045581035