Molecule SMILES: c1c(c(c([nH]1)CO)N)O
Rotational constants A, B, C (GHz): 3.09898, 1.17622, 0.88776
Dipole moment mu (Debye): 2.0593
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1264.1492
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -455.159084
Internal energy at 298.15 K (Hartree): -455.149449
Enthalpy at 298.15 K (Hartree): -455.148504
Free energy at 298.15 K (Hartree): -455.193587
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -1647.93903544
Atomization energy at 298.15 K (kcal/mol): -1657.001520418
Atomization enthalpy at 298.15 K (kcal/mol): -1666.483808917
Atomization free energy at 298.15 K (kcal/mol): -1532.833804552