Molecule SMILES: c1c(nc(cn1)O)CO
Rotational constants A, B, C (GHz): 3.6807, 1.15773, 0.88557
Dipole moment mu (Debye): 3.2141
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1227.6417
Zero-point vibrational energy (Hartree): 0.113824
Internal energy at 0 K (Hartree): -453.995316
Internal energy at 298.15 K (Hartree): -453.987395
Enthalpy at 298.15 K (Hartree): -453.98645
Free energy at 298.15 K (Hartree): -454.028358
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1545.5157614421
Atomization energy at 298.15 K (kcal/mol): -1553.876691358
Atomization enthalpy at 298.15 K (kcal/mol): -1562.172987847
Atomization free energy at 298.15 K (kcal/mol): -1442.8647016771