Molecule SMILES: c1c(onc1C=O)CO
Rotational constants A, B, C (GHz): 5.22705, 0.87138, 0.75537
Dipole moment mu (Debye): 4.3679
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1397.9516
Zero-point vibrational energy (Hartree): 0.099839
Internal energy at 0 K (Hartree): -473.811871
Internal energy at 298.15 K (Hartree): -473.803617
Enthalpy at 298.15 K (Hartree): -473.802673
Free energy at 298.15 K (Hartree): -473.845727
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1442.6733114321
Atomization energy at 298.15 K (kcal/mol): -1449.9367281071
Atomization enthalpy at 298.15 K (kcal/mol): -1457.6406561
Atomization free energy at 298.15 K (kcal/mol): -1347.2706081261