Molecule SMILES: c1c(nc(o1)CO)CO
Rotational constants A, B, C (GHz): 4.47593, 0.89914, 0.76033
Dipole moment mu (Debye): 1.9439
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1427.451
Zero-point vibrational energy (Hartree): 0.12391
Internal energy at 0 K (Hartree): -475.04181
Internal energy at 298.15 K (Hartree): -475.032851
Enthalpy at 298.15 K (Hartree): -475.031907
Free energy at 298.15 K (Hartree): -475.076713
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1586.6194834691
Atomization energy at 298.15 K (kcal/mol): -1595.2176117871
Atomization enthalpy at 298.15 K (kcal/mol): -1604.10753179
Atomization free energy at 298.15 K (kcal/mol): -1478.502820314