Molecule SMILES: Cc1conc1C=O
Rotational constants A, B, C (GHz): 3.30321, 1.92357, 1.2249
Dipole moment mu (Debye): 5.2918
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 913.9599
Zero-point vibrational energy (Hartree): 0.094828
Internal energy at 0 K (Hartree): -398.60046
Internal energy at 298.15 K (Hartree): -398.593231
Enthalpy at 298.15 K (Hartree): -398.592287
Free energy at 298.15 K (Hartree): -398.632401
Heat capacity at 298.15 K (cal/mol K): 25.131
Atomization energy at 0 K (kcal/mol): -1350.534909944
Atomization energy at 298.15 K (kcal/mol): -1357.5529706
Atomization enthalpy at 298.15 K (kcal/mol): -1364.664530097
Atomization free energy at 298.15 K (kcal/mol): -1263.3136689801