Molecule SMILES: c1c(c([nH]n1)CO)C=O
Rotational constants A, B, C (GHz): 2.77724, 1.24649, 0.86672
Dipole moment mu (Debye): 5.7128
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1242.3745
Zero-point vibrational energy (Hartree): 0.113462
Internal energy at 0 K (Hartree): -453.971287
Internal energy at 298.15 K (Hartree): -453.962883
Enthalpy at 298.15 K (Hartree): -453.961939
Free energy at 298.15 K (Hartree): -454.005275
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1530.4373476811
Atomization energy at 298.15 K (kcal/mol): -1538.4951907501
Atomization enthalpy at 298.15 K (kcal/mol): -1546.792114748
Atomization free energy at 298.15 K (kcal/mol): -1428.3799114301