Molecule SMILES: c1c(nc(o1)CO)C=O
Rotational constants A, B, C (GHz): 3.27592, 1.09891, 0.82742
Dipole moment mu (Debye): 4.4921
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1289
Zero-point vibrational energy (Hartree): 0.100253
Internal energy at 0 K (Hartree): -473.855315
Internal energy at 298.15 K (Hartree): -473.847037
Enthalpy at 298.15 K (Hartree): -473.846093
Free energy at 298.15 K (Hartree): -473.88938
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -1469.9348124281
Atomization energy at 298.15 K (kcal/mol): -1477.183168887
Atomization enthalpy at 298.15 K (kcal/mol): -1484.88709688
Atomization free energy at 298.15 K (kcal/mol): -1374.663258503