Molecule SMILES: c1c([nH]c(=O)o1)C=O
Rotational constants A, B, C (GHz): 5.54354, 1.4737, 1.16421
Dipole moment mu (Debye): 3.1432
Isotropic polarizability alpha (Bohr^3): 57.03
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 911.6733
Zero-point vibrational energy (Hartree): 0.072755
Internal energy at 0 K (Hartree): -434.601862
Internal energy at 298.15 K (Hartree): -434.595419
Enthalpy at 298.15 K (Hartree): -434.594474
Free energy at 298.15 K (Hartree): -434.632788
Heat capacity at 298.15 K (cal/mol K): 23.119
Atomization energy at 0 K (kcal/mol): -1215.0814447131
Atomization energy at 298.15 K (kcal/mol): -1220.814994446
Atomization enthalpy at 298.15 K (kcal/mol): -1226.739934424
Atomization free energy at 298.15 K (kcal/mol): -1140.338220214