Molecule SMILES: c1c(con1)C=O
Rotational constants A, B, C (GHz): 8.4623, 1.98212, 1.60596
Dipole moment mu (Debye): 1.0032
Isotropic polarizability alpha (Bohr^3): 50.24
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 681.5836
Zero-point vibrational energy (Hartree): 0.067405
Internal energy at 0 K (Hartree): -359.312853
Internal energy at 298.15 K (Hartree): -359.307358
Enthalpy at 298.15 K (Hartree): -359.306414
Free energy at 298.15 K (Hartree): -359.342422
Heat capacity at 298.15 K (cal/mol K): 18.999
Atomization energy at 0 K (kcal/mol): -1074.2495998431
Atomization energy at 298.15 K (kcal/mol): -1079.689475364
Atomization enthalpy at 298.15 K (kcal/mol): -1085.022674355
Atomization free energy at 298.15 K (kcal/mol): -1008.037987708