Molecule SMILES: c1[nH]c(c(n1)O)C=O
Rotational constants A, B, C (GHz): 3.69219, 1.91012, 1.25886
Dipole moment mu (Debye): 2.6066
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 865.9852
Zero-point vibrational energy (Hartree): 0.085859
Internal energy at 0 K (Hartree): -414.718711
Internal energy at 298.15 K (Hartree): -414.712177
Enthalpy at 298.15 K (Hartree): -414.711233
Free energy at 298.15 K (Hartree): -414.74954
Heat capacity at 298.15 K (cal/mol K): 23.948
Atomization energy at 0 K (kcal/mol): -1276.134305359
Atomization energy at 298.15 K (kcal/mol): -1282.699304517
Atomization enthalpy at 298.15 K (kcal/mol): -1289.217868009
Atomization free energy at 298.15 K (kcal/mol): -1194.5926483541