Molecule SMILES: c1c(c(c([nH]1)N)O)CO
Rotational constants A, B, C (GHz): 2.9991, 1.28955, 0.93878
Dipole moment mu (Debye): 2.0128
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1210.5703
Zero-point vibrational energy (Hartree): 0.137345
Internal energy at 0 K (Hartree): -455.165271
Internal energy at 298.15 K (Hartree): -455.156253
Enthalpy at 298.15 K (Hartree): -455.155309
Free energy at 298.15 K (Hartree): -455.198922
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1651.8214336231
Atomization energy at 298.15 K (kcal/mol): -1661.271091654
Atomization enthalpy at 298.15 K (kcal/mol): -1670.754007662
Atomization free energy at 298.15 K (kcal/mol): -1536.181565067